N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide

C27H34N2O2 — CID 20885762

IUPACN-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
SMILESCC1(C(=O)NC2CCCCCCC2)Cc2ccccc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H34N2O2/c1-27(26(31)28-23-15-8-3-2-4-9-16-23)20-22-14-10-11-17-24(22)25(30)29(27)19-18-21-12-6-5-7-13-21/h5-7,10-14,17,23H,2-4,8-9,15-16,18-20H2,1H3,(H,28,31)
InChIKeyJPAWGSFERJPLHH-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.92
Rot. Bonds5

About N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide

N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide (PubChem CID 20885762) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
PubChem CID20885762
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC NameN-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
SMILESCC1(C(=O)NC2CCCCCCC2)Cc2ccccc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C27H34N2O2/c1-27(26(31)28-23-15-8-3-2-4-9-16-23)20-22-14-10-11-17-24(22)25(30)29(27)19-18-21-12-6-5-7-13-21/h5-7,10-14,17,23H,2-4,8-9,15-16,18-20H2,1H3,(H,28,31)
InChIKeyJPAWGSFERJPLHH-UHFFFAOYSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-benzyl-N-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92701404
N-cyclooctyl-3-methyl-1-oxo-2-propyl-4H-isoquinoline-3-carboxamide
CID 20885771
N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 20885745
(3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668065
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
(3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668043
(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
(3R)-N-cyclopentyl-3-methyl-1-oxo-6-phenyl-2-(2-phenylethyl)-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92886636
(3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734753

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide?
The IUPAC name of N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide (CID 20885762) is N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide?
The canonical SMILES for N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide is CC1(C(=O)NC2CCCCCCC2)Cc2ccccc2C(=O)N1CCc1ccccc1.
What is the InChIKey of N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide?
The InChIKey is JPAWGSFERJPLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-27(26(31)28-23-15-8-3-2-4-9-16-23)20-22-14-10-11-17-24(22)25(30)29(27)19-18-21-12-6-5-7-13-21/h5-7,10-14,17,23H,2-4,8-9,15-16,18-20H2,1H3,(H,28,31).
What are the key properties of N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide?
N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide has a molecular weight of 418.58 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 20885762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).