(3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

C25H36N2O2 — CID 92667984

IUPAC(3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESC[C@]1(C(=O)NC2CCCCCC2)Cc2ccccc2C(=O)N1C1CCCCCC1
InChIInChI=1S/C25H36N2O2/c1-25(24(29)26-20-13-6-2-3-7-14-20)18-19-12-10-11-17-22(19)23(28)27(25)21-15-8-4-5-9-16-21/h10-12,17,20-21H,2-9,13-16,18H2,1H3,(H,26,29)/t25-/m1/s1
InChIKeyOOJXMCYTBATMHV-RUZDIDTESA-N
MW396.58 g/mol
LogP5.01
Rot. Bonds3

About (3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

(3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 92667984) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is (3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID92667984
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name(3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESC[C@]1(C(=O)NC2CCCCCC2)Cc2ccccc2C(=O)N1C1CCCCCC1
InChIInChI=1S/C25H36N2O2/c1-25(24(29)26-20-13-6-2-3-7-14-20)18-19-12-10-11-17-22(19)23(28)27(25)21-15-8-4-5-9-16-21/h10-12,17,20-21H,2-9,13-16,18H2,1H3,(H,26,29)/t25-/m1/s1
InChIKeyOOJXMCYTBATMHV-RUZDIDTESA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089593
N-cyclooctyl-3-methyl-1-oxo-2-propyl-4H-isoquinoline-3-carboxamide
CID 20885771
(3S)-2-benzyl-N-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92701404
N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
CID 20885762
(3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668065
(3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668043
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120795
N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 20885745

Frequently Asked Questions

What is the IUPAC name of (3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (CID 92667984) is (3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is C[C@]1(C(=O)NC2CCCCCC2)Cc2ccccc2C(=O)N1C1CCCCCC1.
What is the InChIKey of (3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is OOJXMCYTBATMHV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H36N2O2/c1-25(24(29)26-20-13-6-2-3-7-14-20)18-19-12-10-11-17-22(19)23(28)27(25)21-15-8-4-5-9-16-21/h10-12,17,20-21H,2-9,13-16,18H2,1H3,(H,26,29)/t25-/m1/s1.
What are the key properties of (3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
(3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 396.58 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 92667984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).