N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

C28H36N2O4 — CID 20885745

IUPACN-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CCN2C(=O)c3ccccc3CC2(C)C(=O)NC2CCCCCC2)cc1OC
InChIInChI=1S/C28H36N2O4/c1-28(27(32)29-22-11-6-4-5-7-12-22)19-21-10-8-9-13-23(21)26(31)30(28)17-16-20-14-15-24(33-2)25(18-20)34-3/h8-10,13-15,18,22H,4-7,11-12,16-17,19H2,1-3H3,(H,29,32)
InChIKeyCVGIZTSHTVITQH-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.54
Rot. Bonds7

About N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 20885745) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID20885745
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC NameN-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CCN2C(=O)c3ccccc3CC2(C)C(=O)NC2CCCCCC2)cc1OC
InChIInChI=1S/C28H36N2O4/c1-28(27(32)29-22-11-6-4-5-7-12-22)19-21-10-8-9-13-23(21)26(31)30(28)17-16-20-14-15-24(33-2)25(18-20)34-3/h8-10,13-15,18,22H,4-7,11-12,16-17,19H2,1-3H3,(H,29,32)
InChIKeyCVGIZTSHTVITQH-UHFFFAOYSA-N
XLogP4.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
CID 20885762
N-cyclooctyl-3-methyl-1-oxo-2-propyl-4H-isoquinoline-3-carboxamide
CID 20885771
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
(3S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739448
(3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740425
(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
(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
2-(4-chlorophenyl)-N-cyclohexyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoazetidine-2-carboxamide
CID 3305413

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (CID 20885745) is N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is COc1ccc(CCN2C(=O)c3ccccc3CC2(C)C(=O)NC2CCCCCC2)cc1OC.
What is the InChIKey of N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is CVGIZTSHTVITQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-28(27(32)29-22-11-6-4-5-7-12-22)19-21-10-8-9-13-23(21)26(31)30(28)17-16-20-14-15-24(33-2)25(18-20)34-3/h8-10,13-15,18,22H,4-7,11-12,16-17,19H2,1-3H3,(H,29,32).
What are the key properties of N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 20885745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).