dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate

C94H122Cl3Cs2N15O22S — CID 159467675

IUPACdicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate
SMILESC.C.C#C.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OC4CCOC4)c(Cl)c32)C1.C=COC=O.CS(=O)(=O)OC1CCOC1.Cc1cc(C(=O)Nc2nc3ccc(O)c(Cl)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1.Cc1cc(C(=O)Nc2nc3ccc(OC4CCOC4)c(Cl)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C29H36ClN5O5.C27H30ClN5O4.C25H30ClN5O4.C5H10O4S.C3H4O2.C2H2.CH2O3.2CH4.2Cs.H/c1-18-15-19(10-12-31-18)26(36)33-27-32-22-8-9-23(39-21-11-14-38-17-21)24(30)25(22)35(27)20-7-5-6-13-34(16-20)28(37)40-29(2,3)4;1-3-23(34)32-12-5-4-6-19(15-32)33-25-21(7-8-22(24(25)28)37-20-10-13-36-16-20)30-27(33)31-26(35)18-9-11-29-17(2)14-18;1-15-13-16(10-11-27-15)22(33)29-23-28-18-8-9-19(32)20(26)21(18)31(23)17-7-5-6-12-30(14-17)24(34)35-25(2,3)4;1-10(6,7)9-5-2-3-8-4-5;1-2-5-3-4;1-2;2-1-4-3;;;;;/h8-10,12,15,20-21H,5-7,11,13-14,16-17H2,1-4H3,(H,32,33,36);3,7-9,11,14,19-20H,1,4-6,10,12-13,15-16H2,2H3,(H,30,31,35);8-11,13,17,32H,5-7,12,14H2,1-4H3,(H,28,29,33);5H,2-4H2,1H3;2-3H,1H2;1-2H;1,3H;2*1H4;;;/q;;;;;;;;;2*+1;-1/p-1/t20-,21?;19-,20?;17-;;;;;;;;;/m111........./s1
InChIKeyKUACJKQRSOELBF-SGNDJMSFSA-M
MW2218.33 g/mol
LogP9.77
Rot. Bonds19

About dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate

dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate (PubChem CID 159467675) has the molecular formula C94H122Cl3Cs2N15O22S and a molecular weight of 2218.33 g/mol. Its IUPAC name is dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate.

Molecular Properties

Compound Namedicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate
PubChem CID159467675
Molecular FormulaC94H122Cl3Cs2N15O22S
Molecular Weight2218.33 g/mol
Exact Mass2215.58
IUPAC Namedicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate
SMILESC.C.C#C.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OC4CCOC4)c(Cl)c32)C1.C=COC=O.CS(=O)(=O)OC1CCOC1.Cc1cc(C(=O)Nc2nc3ccc(O)c(Cl)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1.Cc1cc(C(=O)Nc2nc3ccc(OC4CCOC4)c(Cl)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C29H36ClN5O5.C27H30ClN5O4.C25H30ClN5O4.C5H10O4S.C3H4O2.C2H2.CH2O3.2CH4.2Cs.H/c1-18-15-19(10-12-31-18)26(36)33-27-32-22-8-9-23(39-21-11-14-38-17-21)24(30)25(22)35(27)20-7-5-6-13-34(16-20)28(37)40-29(2,3)4;1-3-23(34)32-12-5-4-6-19(15-32)33-25-21(7-8-22(24(25)28)37-20-10-13-36-16-20)30-27(33)31-26(35)18-9-11-29-17(2)14-18;1-15-13-16(10-11-27-15)22(33)29-23-28-18-8-9-19(32)20(26)21(18)31(23)17-7-5-6-12-30(14-17)24(34)35-25(2,3)4;1-10(6,7)9-5-2-3-8-4-5;1-2-5-3-4;1-2;2-1-4-3;;;;;/h8-10,12,15,20-21H,5-7,11,13-14,16-17H2,1-4H3,(H,32,33,36);3,7-9,11,14,19-20H,1,4-6,10,12-13,15-16H2,2H3,(H,30,31,35);8-11,13,17,32H,5-7,12,14H2,1-4H3,(H,28,29,33);5H,2-4H2,1H3;2-3H,1H2;1-2H;1,3H;2*1H4;;;/q;;;;;;;;;2*+1;-1/p-1/t20-,21?;19-,20?;17-;;;;;;;;;/m111........./s1
InChIKeyKUACJKQRSOELBF-SGNDJMSFSA-M
XLogP9.77
TPSA444.23 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002218.33
LogP ≤ 59.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate with MolForge

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Related Compounds

N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
CID 144927400
N-[7-chloro-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(difluoromethyl)pyridine-4-carboxamide
CID 118401999
N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane
CID 161177092
tert-butyl 3-[7-chloro-6-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate
CID 123878928
N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 146513070
2-methyl-N-[7-(oxan-4-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 123194949
tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate
CID 146587829
(4Z)-N-[7-chloro-6-(oxan-4-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboximidate
CID 144927442
N-[7-chloro-5-(oxan-4-yloxy)-1-[(3S)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
CID 154032220
[4-chloro-2-[(3-methylbenzoyl)amino]-3-(1-prop-2-enoylazepan-3-yl)benzimidazol-5-yl] morpholine-4-carboxylate;N-[7-chloro-6-(oxetan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]imidazo[1,2-a]pyridine-7-carboxamide;methane
CID 159771870
tert-butyl (3R)-3-[2-[(2-methylpyridine-4-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-g]benzimidazol-1-yl]azepane-1-carboxylate
CID 118400791
2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3S)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 118401984

Frequently Asked Questions

What is the IUPAC name of dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate?
The IUPAC name of dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate (CID 159467675) is dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate.
What is the SMILES notation for dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate?
The canonical SMILES for dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate is C.C.C#C.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3ccc(OC4CCOC4)c(Cl)c32)C1.C=COC=O.CS(=O)(=O)OC1CCOC1.Cc1cc(C(=O)Nc2nc3ccc(O)c(Cl)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1.Cc1cc(C(=O)Nc2nc3ccc(OC4CCOC4)c(Cl)c3n2[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)ccn1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate?
The InChIKey is KUACJKQRSOELBF-SGNDJMSFSA-M. The full InChI is InChI=1S/C29H36ClN5O5.C27H30ClN5O4.C25H30ClN5O4.C5H10O4S.C3H4O2.C2H2.CH2O3.2CH4.2Cs.H/c1-18-15-19(10-12-31-18)26(36)33-27-32-22-8-9-23(39-21-11-14-38-17-21)24(30)25(22)35(27)20-7-5-6-13-34(16-20)28(37)40-29(2,3)4;1-3-23(34)32-12-5-4-6-19(15-32)33-25-21(7-8-22(24(25)28)37-20-10-13-36-16-20)30-27(33)31-26(35)18-9-11-29-17(2)14-18;1-15-13-16(10-11-27-15)22(33)29-23-28-18-8-9-19(32)20(26)21(18)31(23)17-7-5-6-12-30(14-17)24(34)35-25(2,3)4;1-10(6,7)9-5-2-3-8-4-5;1-2-5-3-4;1-2;2-1-4-3;;;;;/h8-10,12,15,20-21H,5-7,11,13-14,16-17H2,1-4H3,(H,32,33,36);3,7-9,11,14,19-20H,1,4-6,10,12-13,15-16H2,2H3,(H,30,31,35);8-11,13,17,32H,5-7,12,14H2,1-4H3,(H,28,29,33);5H,2-4H2,1H3;2-3H,1H2;1-2H;1,3H;2*1H4;;;/q;;;;;;;;;2*+1;-1/p-1/t20-,21?;19-,20?;17-;;;;;;;;;/m111........./s1.
What are the key properties of dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate?
dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate has a molecular weight of 2218.33 g/mol, XLogP of 9.77, 19 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;acetylene;tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;tert-butyl (3R)-3-[7-chloro-2-[(2-methylpyridine-4-carbonyl)amino]-6-(oxolan-3-yloxy)benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-6-(oxolan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;hydride;methane;oxido formate;oxolan-3-yl methanesulfonate is sourced from PubChem (CID 159467675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).