CID 159568847

C81H123BN11O20S — CID 159568847

IUPAC—
SMILESC.CC(C)(C)OC(=O)N1CCN(CC2CN(C(=O)OCc3ccccc3)C2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CNC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CS(=O)(=O)OCC1CN(C(=O)OCc2ccccc2)C1.O=C(O)C1CN(C(=O)OCc2ccccc2)C1.O=C(OCc1ccccc1)N1CC(CO)C1.[B]
InChIInChI=1S/C21H31N3O4.C13H25N3O2.C13H17NO5S.C12H13NO4.C12H15NO3.C9H18N2O2.CH4.B/c1-21(2,3)28-20(26)23-11-9-22(10-12-23)13-18-14-24(15-18)19(25)27-16-17-7-5-4-6-8-17;1-13(2,3)18-12(17)16-6-4-15(5-7-16)10-11-8-14-9-11;1-20(16,17)19-10-12-7-14(8-12)13(15)18-9-11-5-3-2-4-6-11;14-11(15)10-6-13(7-10)12(16)17-8-9-4-2-1-3-5-9;14-8-11-6-13(7-11)12(15)16-9-10-4-2-1-3-5-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h4-8,18H,9-16H2,1-3H3;11,14H,4-10H2,1-3H3;2-6,12H,7-10H2,1H3;1-5,10H,6-8H2,(H,14,15);1-5,11,14H,6-9H2;10H,4-7H2,1-3H3;1H4;
InChIKeyLCBOGLHDCWEAPQ-UHFFFAOYSA-N
MW1613.81 g/mol
LogP8.47
Rot. Bonds17

About CID 159568847

CID 159568847 (PubChem CID 159568847) has the molecular formula C81H123BN11O20S and a molecular weight of 1613.81 g/mol.

Molecular Properties

Compound NameCID 159568847
PubChem CID159568847
Molecular FormulaC81H123BN11O20S
Molecular Weight1613.81 g/mol
Exact Mass1612.88
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)N1CCN(CC2CN(C(=O)OCc3ccccc3)C2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CNC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CS(=O)(=O)OCC1CN(C(=O)OCc2ccccc2)C1.O=C(O)C1CN(C(=O)OCc2ccccc2)C1.O=C(OCc1ccccc1)N1CC(CO)C1.[B]
InChIInChI=1S/C21H31N3O4.C13H25N3O2.C13H17NO5S.C12H13NO4.C12H15NO3.C9H18N2O2.CH4.B/c1-21(2,3)28-20(26)23-11-9-22(10-12-23)13-18-14-24(15-18)19(25)27-16-17-7-5-4-6-8-17;1-13(2,3)18-12(17)16-6-4-15(5-7-16)10-11-8-14-9-11;1-20(16,17)19-10-12-7-14(8-12)13(15)18-9-11-5-3-2-4-6-11;14-11(15)10-6-13(7-10)12(16)17-8-9-4-2-1-3-5-9;14-8-11-6-13(7-11)12(15)16-9-10-4-2-1-3-5-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h4-8,18H,9-16H2,1-3H3;11,14H,4-10H2,1-3H3;2-6,12H,7-10H2,1H3;1-5,10H,6-8H2,(H,14,15);1-5,11,14H,6-9H2;10H,4-7H2,1-3H3;1H4;
InChIKeyLCBOGLHDCWEAPQ-UHFFFAOYSA-N
XLogP8.47
TPSA338.22 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.81
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze CID 159568847 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
CID 146640420
tert-butyl (3S)-3-(methylsulfonyloxymethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carboxylate
CID 167020893
benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
CID 156538201
benzyl (3S)-3-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-[2-[(2S)-2-methylpiperazin-1-yl]ethyl]piperazine-1-carboxylate
CID 160553171
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate
CID 122461734
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate;dibenzyl 1,4,7-triazacyclododecane-1,6-dicarboxylate;1,4,7-triazacyclododecane
CID 157237271
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210

Frequently Asked Questions

What is the IUPAC name of CID 159568847?
The IUPAC name of CID 159568847 (CID 159568847) is not available.
What is the SMILES notation for CID 159568847?
The canonical SMILES for CID 159568847 is C.CC(C)(C)OC(=O)N1CCN(CC2CN(C(=O)OCc3ccccc3)C2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CNC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CS(=O)(=O)OCC1CN(C(=O)OCc2ccccc2)C1.O=C(O)C1CN(C(=O)OCc2ccccc2)C1.O=C(OCc1ccccc1)N1CC(CO)C1.[B].
What is the InChIKey of CID 159568847?
The InChIKey is LCBOGLHDCWEAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4.C13H25N3O2.C13H17NO5S.C12H13NO4.C12H15NO3.C9H18N2O2.CH4.B/c1-21(2,3)28-20(26)23-11-9-22(10-12-23)13-18-14-24(15-18)19(25)27-16-17-7-5-4-6-8-17;1-13(2,3)18-12(17)16-6-4-15(5-7-16)10-11-8-14-9-11;1-20(16,17)19-10-12-7-14(8-12)13(15)18-9-11-5-3-2-4-6-11;14-11(15)10-6-13(7-10)12(16)17-8-9-4-2-1-3-5-9;14-8-11-6-13(7-11)12(15)16-9-10-4-2-1-3-5-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h4-8,18H,9-16H2,1-3H3;11,14H,4-10H2,1-3H3;2-6,12H,7-10H2,1H3;1-5,10H,6-8H2,(H,14,15);1-5,11,14H,6-9H2;10H,4-7H2,1-3H3;1H4;.
What are the key properties of CID 159568847?
CID 159568847 has a molecular weight of 1613.81 g/mol, XLogP of 8.47, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159568847 is sourced from PubChem (CID 159568847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).