(3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

C27H41N3O2 — CID 92668065

IUPAC(3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCCCCC2)Cc2ccccc2C(=O)N1CCN1CCCCCC1
InChIInChI=1S/C27H41N3O2/c1-27(26(32)28-23-14-7-3-2-4-8-15-23)21-22-13-9-10-16-24(22)25(31)30(27)20-19-29-17-11-5-6-12-18-29/h9-10,13,16,23H,2-8,11-12,14-15,17-21H2,1H3,(H,28,32)/t27-/m0/s1
InChIKeyLMWLCJVWDFABDJ-MHZLTWQESA-N
MW439.64 g/mol
LogP4.55
Rot. Bonds5

About (3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

(3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 92668065) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is (3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID92668065
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name(3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCCCCC2)Cc2ccccc2C(=O)N1CCN1CCCCCC1
InChIInChI=1S/C27H41N3O2/c1-27(26(32)28-23-14-7-3-2-4-8-15-23)21-22-13-9-10-16-24(22)25(31)30(27)20-19-29-17-11-5-6-12-18-29/h9-10,13,16,23H,2-8,11-12,14-15,17-21H2,1H3,(H,28,32)/t27-/m0/s1
InChIKeyLMWLCJVWDFABDJ-MHZLTWQESA-N
XLogP4.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclooctyl-3-methyl-1-oxo-2-propyl-4H-isoquinoline-3-carboxamide
CID 20885771
N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
CID 20885762
(3S)-2-benzyl-N-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92701404
(3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668043
N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 20885745
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
(3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92667984
(3R)-N-cyclohexyl-2-cyclopentyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668090
N-cyclohexyl-2-cyclopentyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 46260775
2-cyclohexyl-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 20885760
(3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734753
(3R)-N-cyclohexyl-6-(furan-2-yl)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92741114

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (CID 92668065) is (3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is C[C@@]1(C(=O)NC2CCCCCCC2)Cc2ccccc2C(=O)N1CCN1CCCCCC1.
What is the InChIKey of (3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is LMWLCJVWDFABDJ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H41N3O2/c1-27(26(32)28-23-14-7-3-2-4-8-15-23)21-22-13-9-10-16-24(22)25(31)30(27)20-19-29-17-11-5-6-12-18-29/h9-10,13,16,23H,2-8,11-12,14-15,17-21H2,1H3,(H,28,32)/t27-/m0/s1.
What are the key properties of (3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
(3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 439.64 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 92668065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).