N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

C27H31Cl2N3O2 — CID 46892214

IUPACN-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)[C@H](CCc1ccccc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H31Cl2N3O2/c28-20-7-8-21(22(29)16-20)27(12-13-27)26(34)31-23(9-6-18-4-2-1-3-5-18)25(33)30-24-17-32-14-10-19(24)11-15-32/h1-5,7-8,16,19,23-24H,6,9-15,17H2,(H,30,33)(H,31,34)/t23-,24+/m0/s1
InChIKeyRBTZOZAVYLEAST-BJKOFHAPSA-N
MW500.47 g/mol
LogP4.35
Rot. Bonds8

About N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 46892214) has the molecular formula C27H31Cl2N3O2 and a molecular weight of 500.47 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
PubChem CID46892214
Molecular FormulaC27H31Cl2N3O2
Molecular Weight500.47 g/mol
Exact Mass499.18
IUPAC NameN-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)[C@H](CCc1ccccc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H31Cl2N3O2/c28-20-7-8-21(22(29)16-20)27(12-13-27)26(34)31-23(9-6-18-4-2-1-3-5-18)25(33)30-24-17-32-14-10-19(24)11-15-32/h1-5,7-8,16,19,23-24H,6,9-15,17H2,(H,30,33)(H,31,34)/t23-,24+/m0/s1
InChIKeyRBTZOZAVYLEAST-BJKOFHAPSA-N
XLogP4.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 46892083
1-(2,4-dichlorophenyl)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]cyclopropane-1-carboxamide
CID 75229165
N-[3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 75229212
(2S)-2-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]-3-(1-methylcyclopropyl)propanoic acid
CID 68795430
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
N-[3-(4-bromophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 76554619
1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 70865936
N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 68755589
2-benzyl-4-[[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]sulfamoyl]piperidine-1-carboxylic acid
CID 155267589
1-(2,4-dichlorophenyl)-N-[(2S)-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 70865944
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
CID 20787787
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
CID 107988022

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 46892214) is N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)[C@H](CCc1ccccc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is RBTZOZAVYLEAST-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H31Cl2N3O2/c28-20-7-8-21(22(29)16-20)27(12-13-27)26(34)31-23(9-6-18-4-2-1-3-5-18)25(33)30-24-17-32-14-10-19(24)11-15-32/h1-5,7-8,16,19,23-24H,6,9-15,17H2,(H,30,33)(H,31,34)/t23-,24+/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?
N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 500.47 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 46892214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).