N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide

C31H38N4O — CID 91586179

IUPACN-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide
SMILESO=C(NC(CCN1C2CCC1CN(c1cncc3ccccc13)C2)c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H38N4O/c36-31(24-11-5-2-6-12-24)33-29(23-9-3-1-4-10-23)17-18-35-26-15-16-27(35)22-34(21-26)30-20-32-19-25-13-7-8-14-28(25)30/h1,3-4,7-10,13-14,19-20,24,26-27,29H,2,5-6,11-12,15-18,21-22H2,(H,33,36)
InChIKeyJNMHZXORNDKFMN-UHFFFAOYSA-N
MW482.67 g/mol
LogP5.72
Rot. Bonds7

About N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide

N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide (PubChem CID 91586179) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide
PubChem CID91586179
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC NameN-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide
SMILESO=C(NC(CCN1C2CCC1CN(c1cncc3ccccc13)C2)c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H38N4O/c36-31(24-11-5-2-6-12-24)33-29(23-9-3-1-4-10-23)17-18-35-26-15-16-27(35)22-34(21-26)30-20-32-19-25-13-7-8-14-28(25)30/h1,3-4,7-10,13-14,19-20,24,26-27,29H,2,5-6,11-12,15-18,21-22H2,(H,33,36)
InChIKeyJNMHZXORNDKFMN-UHFFFAOYSA-N
XLogP5.72
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.72
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-[(1S)-3-[(1S,5R)-3-(4-methyl-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 143350080
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-[(2S,6R)-2,6-dimethyl-4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
CID 11641131
N-[3-[(3aS)-5-(cyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11685075
(3R)-3-(cyclohexanecarbonylamino)-3-phenylpropanoate
CID 8022396
N-[(1S)-2-hydroxy-1-phenylethyl]cyclobutanecarboxamide
CID 103945021
N-(2-hydroxy-1-phenylethyl)cyclobutanecarboxamide
CID 63184812
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-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide
CID 70030480
N-[(1S)-3-(2',4'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827727
N-[3-[(3aS)-5-butanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11649385

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide (CID 91586179) is N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide is O=C(NC(CCN1C2CCC1CN(c1cncc3ccccc13)C2)c1ccccc1)C1CCCCC1.
What is the InChIKey of N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide?
The InChIKey is JNMHZXORNDKFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O/c36-31(24-11-5-2-6-12-24)33-29(23-9-3-1-4-10-23)17-18-35-26-15-16-27(35)22-34(21-26)30-20-32-19-25-13-7-8-14-28(25)30/h1,3-4,7-10,13-14,19-20,24,26-27,29H,2,5-6,11-12,15-18,21-22H2,(H,33,36).
What are the key properties of N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide?
N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide has a molecular weight of 482.67 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl]cyclohexanecarboxamide is sourced from PubChem (CID 91586179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).