2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

C27H27ClN2O4 — CID 53101975

IUPAC2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1c2c(cn(-c3ccc(Cl)cc3)c1=O)C(=O)CC(C)(C)C2
InChIInChI=1S/C27H27ClN2O4/c1-4-34-23-8-6-5-7-17(23)15-29-25(32)24-20-13-27(2,3)14-22(31)21(20)16-30(26(24)33)19-11-9-18(28)10-12-19/h5-12,16H,4,13-15H2,1-3H3,(H,29,32)
InChIKeyFIWQFTQXSNTTRM-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.97
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (PubChem CID 53101975) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
PubChem CID53101975
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1c2c(cn(-c3ccc(Cl)cc3)c1=O)C(=O)CC(C)(C)C2
InChIInChI=1S/C27H27ClN2O4/c1-4-34-23-8-6-5-7-17(23)15-29-25(32)24-20-13-27(2,3)14-22(31)21(20)16-30(26(24)33)19-11-9-18(28)10-12-19/h5-12,16H,4,13-15H2,1-3H3,(H,29,32)
InChIKeyFIWQFTQXSNTTRM-UHFFFAOYSA-N
XLogP4.97
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101765
2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101717
4-chloro-N-[(2-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 94472484
N-[(2-ethoxyphenyl)methyl]-2,5-difluorobenzamide
CID 71822129
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92676037
3,4-diethoxy-N-[(2-ethoxyphenyl)methyl]benzamide
CID 71822422
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 46091776
N-[(2-ethoxyphenyl)methyl]-4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815625
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 46091871
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 47046691
N-[(2-ethoxyphenyl)methyl]-2,5-dimethyl-4-oxothieno[3,2-c]pyridine-3-carboxamide
CID 87051481
3-amino-N-[(2-ethoxyphenyl)methyl]propanamide
CID 82677450

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (CID 53101975) is 2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is CCOc1ccccc1CNC(=O)c1c2c(cn(-c3ccc(Cl)cc3)c1=O)C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The InChIKey is FIWQFTQXSNTTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-4-34-23-8-6-5-7-17(23)15-29-25(32)24-20-13-27(2,3)14-22(31)21(20)16-30(26(24)33)19-11-9-18(28)10-12-19/h5-12,16H,4,13-15H2,1-3H3,(H,29,32).
What are the key properties of 2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide has a molecular weight of 478.98 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53101975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).