cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate

C54H63ClN6O15 — CID 157408047

IUPACcis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate
SMILESC=CC1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(C(=O)C=[N+]=[N-])nc3cc(OC)ccc23)C1)C(=O)OC.C=C[C@H]1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(C(O)O)nc3cc(OC)ccc23)C1)C(=O)OC.CC(C)COC(=O)Cl
InChIInChI=1S/C25H26N4O6.C24H28N2O7.C5H9ClO2/c1-4-15-12-25(15,24(32)34-3)29-23(31)14-5-6-17(9-14)35-22-11-20(21(30)13-27-26)28-19-10-16(33-2)7-8-18(19)22;1-4-14-12-24(14,23(30)32-3)26-21(27)13-5-6-16(9-13)33-20-11-19(22(28)29)25-18-10-15(31-2)7-8-17(18)20;1-4(2)3-8-5(6)7/h4,7-8,10-11,13-15,17H,1,5-6,9,12H2,2-3H3,(H,29,31);4,7-8,10-11,13-14,16,22,28-29H,1,5-6,9,12H2,2-3H3,(H,26,27);4H,3H2,1-2H3/t14-,15?,17?,25+;13-,14-,16?,24+;/m00./s1
InChIKeyBNYJRNDAROWYHD-JFMPNHFQSA-N
MW1071.58 g/mol
LogP6.53
Rot. Bonds19

About cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate

cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate (PubChem CID 157408047) has the molecular formula C54H63ClN6O15 and a molecular weight of 1071.58 g/mol. Its IUPAC name is cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate
PubChem CID157408047
Molecular FormulaC54H63ClN6O15
Molecular Weight1071.58 g/mol
Exact Mass1070.40
IUPAC Namecis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate
SMILESC=CC1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(C(=O)C=[N+]=[N-])nc3cc(OC)ccc23)C1)C(=O)OC.C=C[C@H]1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(C(O)O)nc3cc(OC)ccc23)C1)C(=O)OC.CC(C)COC(=O)Cl
InChIInChI=1S/C25H26N4O6.C24H28N2O7.C5H9ClO2/c1-4-15-12-25(15,24(32)34-3)29-23(31)14-5-6-17(9-14)35-22-11-20(21(30)13-27-26)28-19-10-16(33-2)7-8-18(19)22;1-4-14-12-24(14,23(30)32-3)26-21(27)13-5-6-16(9-13)33-20-11-19(22(28)29)25-18-10-15(31-2)7-8-17(18)20;1-4(2)3-8-5(6)7/h4,7-8,10-11,13-15,17H,1,5-6,9,12H2,2-3H3,(H,29,31);4,7-8,10-11,13-14,16,22,28-29H,1,5-6,9,12H2,2-3H3,(H,26,27);4H,3H2,1-2H3/t14-,15?,17?,25+;13-,14-,16?,24+;/m00./s1
InChIKeyBNYJRNDAROWYHD-JFMPNHFQSA-N
XLogP6.53
TPSA293.73 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.58
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate with MolForge

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Related Compounds

cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 91022448
tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;bis(4-[(3R,5S)-5-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylic acid);methane;methyl 4-[(3R,5S)-5-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate;2-methylpropyl carbonochloridate
CID 161061094
cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 59963737
tert-butyl (2S,4R)-4-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 91191884
4-[(1S,3S)-3-[[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]cyclopentyl]oxy-7-methylquinoline-2-carboxylic acid
CID 59044922
sodium 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate
CID 59997154
ethyl 1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-piperidin-1-ylacetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 25006658
methyl 4-[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate
CID 67583489
ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
CID 66871827
trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 11411132
(2S,4R)-N-[(1R,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 70318122
trans-methyl (1R,2S)-1-[[(2S,4R)-4-[8-bromo-2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 135912258

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate?
The IUPAC name of cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate (CID 157408047) is cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate.
What is the SMILES notation for cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate?
The canonical SMILES for cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate is C=CC1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(C(=O)C=[N+]=[N-])nc3cc(OC)ccc23)C1)C(=O)OC.C=C[C@H]1C[C@]1(NC(=O)[C@H]1CCC(Oc2cc(C(O)O)nc3cc(OC)ccc23)C1)C(=O)OC.CC(C)COC(=O)Cl.
What is the InChIKey of cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate?
The InChIKey is BNYJRNDAROWYHD-JFMPNHFQSA-N. The full InChI is InChI=1S/C25H26N4O6.C24H28N2O7.C5H9ClO2/c1-4-15-12-25(15,24(32)34-3)29-23(31)14-5-6-17(9-14)35-22-11-20(21(30)13-27-26)28-19-10-16(33-2)7-8-18(19)22;1-4-14-12-24(14,23(30)32-3)26-21(27)13-5-6-16(9-13)33-20-11-19(22(28)29)25-18-10-15(31-2)7-8-17(18)20;1-4(2)3-8-5(6)7/h4,7-8,10-11,13-15,17H,1,5-6,9,12H2,2-3H3,(H,29,31);4,7-8,10-11,13-14,16,22,28-29H,1,5-6,9,12H2,2-3H3,(H,26,27);4H,3H2,1-2H3/t14-,15?,17?,25+;13-,14-,16?,24+;/m00./s1.
What are the key properties of cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate?
cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate has a molecular weight of 1071.58 g/mol, XLogP of 6.53, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-1-[[(1S)-3-[2-(dihydroxymethyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;methyl (1R)-1-[[(1S)-3-[2-(2-diazoacetyl)-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;2-methylpropyl carbonochloridate is sourced from PubChem (CID 157408047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).