N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide

C35H49ClN6O3 — CID 143350173

IUPACN-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide
SMILESCCC(=O)N1CCC(C(=O)N(CCCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4c2CCN(C(C)=O)C4)C3)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C35H49ClN6O3/c1-5-34(44)38-16-11-26(12-17-38)35(45)41(29-8-7-23(2)31(36)21-29)15-6-14-40-27-9-10-28(40)20-30(19-27)42-24(3)37-32-22-39(25(4)43)18-13-33(32)42/h7-8,21,26-28,30H,5-6,9-20,22H2,1-4H3/t27-,28+,30?
InChIKeyJEOCSHBLDFYJDR-SCPSXFHPSA-N
MW637.27 g/mol
LogP5.30
Rot. Bonds8

About N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide

N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide (PubChem CID 143350173) has the molecular formula C35H49ClN6O3 and a molecular weight of 637.27 g/mol. Its IUPAC name is N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide
PubChem CID143350173
Molecular FormulaC35H49ClN6O3
Molecular Weight637.27 g/mol
Exact Mass636.36
IUPAC NameN-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide
SMILESCCC(=O)N1CCC(C(=O)N(CCCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4c2CCN(C(C)=O)C4)C3)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C35H49ClN6O3/c1-5-34(44)38-16-11-26(12-17-38)35(45)41(29-8-7-23(2)31(36)21-29)15-6-14-40-27-9-10-28(40)20-30(19-27)42-24(3)37-32-22-39(25(4)43)18-13-33(32)42/h7-8,21,26-28,30H,5-6,9-20,22H2,1-4H3/t27-,28+,30?
InChIKeyJEOCSHBLDFYJDR-SCPSXFHPSA-N
XLogP5.30
TPSA81.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.27
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide (CID 143350173) is N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide is CCC(=O)N1CCC(C(=O)N(CCCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4c2CCN(C(C)=O)C4)C3)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide?
The InChIKey is JEOCSHBLDFYJDR-SCPSXFHPSA-N. The full InChI is InChI=1S/C35H49ClN6O3/c1-5-34(44)38-16-11-26(12-17-38)35(45)41(29-8-7-23(2)31(36)21-29)15-6-14-40-27-9-10-28(40)20-30(19-27)42-24(3)37-32-22-39(25(4)43)18-13-33(32)42/h7-8,21,26-28,30H,5-6,9-20,22H2,1-4H3/t27-,28+,30?.
What are the key properties of N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide?
N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide has a molecular weight of 637.27 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-(3-chloro-4-methylphenyl)-1-propanoylpiperidine-4-carboxamide is sourced from PubChem (CID 143350173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).