N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide

C27H36N4O — CID 143350080

IUPACN-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
SMILESCc1ccncc1N1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccccc1
InChIInChI=1S/C27H36N4O/c1-20-13-15-28-17-26(20)30-18-23-11-12-24(19-30)31(23)16-14-25(21-7-3-2-4-8-21)29-27(32)22-9-5-6-10-22/h2-4,7-8,13,15,17,22-25H,5-6,9-12,14,16,18-19H2,1H3,(H,29,32)/t23-,24+,25-/m0/s1
InChIKeyPULWXAOWAUMJFS-GVAUOCQISA-N
MW432.61 g/mol
LogP4.48
Rot. Bonds7

About N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide

N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide (PubChem CID 143350080) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
PubChem CID143350080
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC NameN-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
SMILESCc1ccncc1N1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccccc1
InChIInChI=1S/C27H36N4O/c1-20-13-15-28-17-26(20)30-18-23-11-12-24(19-30)31(23)16-14-25(21-7-3-2-4-8-21)29-27(32)22-9-5-6-10-22/h2-4,7-8,13,15,17,22-25H,5-6,9-12,14,16,18-19H2,1H3,(H,29,32)/t23-,24+,25-/m0/s1
InChIKeyPULWXAOWAUMJFS-GVAUOCQISA-N
XLogP4.48
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
CID 154072001
N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide
CID 91586179
N-[3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 73211386
N-[(1S)-3-(2',5'-dioxo-3'-propan-2-yl-1'-pyridin-4-ylspiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827748
N-[(1S)-3-[(2S,6R)-2,6-dimethyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 11641131
N-[(1R)-3-imidazol-1-yl-1-phenylpropyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 97192365
N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]cyclobutanecarboxamide
CID 97218361
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 90851082
N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827681
N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-pyridin-3-ylpropyl]cyclopentanecarboxamide
CID 122668201
N-[(1S)-3-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide
CID 70030480
N-[3-[(3aS)-5-(4-fluoro-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 91123202

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?
The IUPAC name of N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide (CID 143350080) is N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide is Cc1ccncc1N1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCC1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?
The InChIKey is PULWXAOWAUMJFS-GVAUOCQISA-N. The full InChI is InChI=1S/C27H36N4O/c1-20-13-15-28-17-26(20)30-18-23-11-12-24(19-30)31(23)16-14-25(21-7-3-2-4-8-21)29-27(32)22-9-5-6-10-22/h2-4,7-8,13,15,17,22-25H,5-6,9-12,14,16,18-19H2,1H3,(H,29,32)/t23-,24+,25-/m0/s1.
What are the key properties of N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide?
N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide has a molecular weight of 432.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide is sourced from PubChem (CID 143350080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).