N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide

C31H38N4O — CID 154072001

IUPACN-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
SMILESO=C(N[C@@H](CCN1[C@@H]2CC[C@H]1CN(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)/t26-,27+,29-/m0/s1
InChIKeyJNMHZXORNDKFMN-GKRYNVPLSA-N
MW482.67 g/mol
LogP5.72
Rot. Bonds7

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

N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide (PubChem CID 154072001) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
PubChem CID154072001
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC NameN-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
SMILESO=C(N[C@@H](CCN1[C@@H]2CC[C@H]1CN(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)/t26-,27+,29-/m0/s1
InChIKeyJNMHZXORNDKFMN-GKRYNVPLSA-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

Analyze N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide?
The IUPAC name of N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide (CID 154072001) is N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide is O=C(N[C@@H](CCN1[C@@H]2CC[C@H]1CN(c1cncc3ccccc13)C2)c1ccccc1)C1CCCCC1.
What is the InChIKey of N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide?
The InChIKey is JNMHZXORNDKFMN-GKRYNVPLSA-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)/t26-,27+,29-/m0/s1.
What are the key properties of N-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide?
N-[(1S)-3-[(1R,5S)-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-[(1S)-3-[(1R,5S)-3-isoquinolin-4-yl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexanecarboxamide is sourced from PubChem (CID 154072001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).