2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane

C33H42ClN5O3 — CID 143868710

IUPAC2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane
SMILESCC.CC.CN1CCCN(c2ccc(NC(=O)C3Cc4ccccc4CN3C(=O)Nc3ccc(Cl)cc3)cc2)C(=O)C1
InChIInChI=1S/C29H30ClN5O3.2C2H6/c1-33-15-4-16-34(27(36)19-33)25-13-11-23(12-14-25)31-28(37)26-17-20-5-2-3-6-21(20)18-35(26)29(38)32-24-9-7-22(30)8-10-24;2*1-2/h2-3,5-14,26H,4,15-19H2,1H3,(H,31,37)(H,32,38);2*1-2H3
InChIKeyVNCYCDCXPSCDCM-UHFFFAOYSA-N
MW592.18 g/mol
LogP6.66
Rot. Bonds4

About 2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane

2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane (PubChem CID 143868710) has the molecular formula C33H42ClN5O3 and a molecular weight of 592.18 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane
PubChem CID143868710
Molecular FormulaC33H42ClN5O3
Molecular Weight592.18 g/mol
Exact Mass591.30
IUPAC Name2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane
SMILESCC.CC.CN1CCCN(c2ccc(NC(=O)C3Cc4ccccc4CN3C(=O)Nc3ccc(Cl)cc3)cc2)C(=O)C1
InChIInChI=1S/C29H30ClN5O3.2C2H6/c1-33-15-4-16-34(27(36)19-33)25-13-11-23(12-14-25)31-28(37)26-17-20-5-2-3-6-21(20)18-35(26)29(38)32-24-9-7-22(30)8-10-24;2*1-2/h2-3,5-14,26H,4,15-19H2,1H3,(H,31,37)(H,32,38);2*1-2H3
InChIKeyVNCYCDCXPSCDCM-UHFFFAOYSA-N
XLogP6.66
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.18
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21026013
(3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal
CID 143454835
2-N-(4-chlorophenyl)-1-N-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
CID 11712884
(3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
CID 143232690
2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
CID 58878297
(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11375102
2-methyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58142666
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112762661
(2R,4R)-1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(2-methyl-3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 66593240
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
[1-[(4-chlorophenyl)carbamoyl]-5-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidin-3-yl] acetate
CID 66593201
1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 72938159

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane?
The IUPAC name of 2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane (CID 143868710) is 2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane.
What is the SMILES notation for 2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane?
The canonical SMILES for 2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane is CC.CC.CN1CCCN(c2ccc(NC(=O)C3Cc4ccccc4CN3C(=O)Nc3ccc(Cl)cc3)cc2)C(=O)C1.
What is the InChIKey of 2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane?
The InChIKey is VNCYCDCXPSCDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3.2C2H6/c1-33-15-4-16-34(27(36)19-33)25-13-11-23(12-14-25)31-28(37)26-17-20-5-2-3-6-21(20)18-35(26)29(38)32-24-9-7-22(30)8-10-24;2*1-2/h2-3,5-14,26H,4,15-19H2,1H3,(H,31,37)(H,32,38);2*1-2H3.
What are the key properties of 2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane?
2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane has a molecular weight of 592.18 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane is sourced from PubChem (CID 143868710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).