(3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal

C32H40ClN3O4 — CID 143454835

IUPAC(3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal
SMILESC=O.CC.CCCCC=O.Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClN3O2.C5H10O.C2H6.CH2O/c1-16-6-10-20(11-7-16)26-23(29)22-14-17-4-2-3-5-18(17)15-28(22)24(30)27-21-12-8-19(25)9-13-21;1-2-3-4-5-6;2*1-2/h2-13,22H,14-15H2,1H3,(H,26,29)(H,27,30);5H,2-4H2,1H3;1-2H3;1H2/t22-;;;/m1.../s1
InChIKeyCBDUAJKJMGGJST-YJZWPAEXSA-N
MW566.14 g/mol
LogP7.46
Rot. Bonds6

About (3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal

(3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal (PubChem CID 143454835) has the molecular formula C32H40ClN3O4 and a molecular weight of 566.14 g/mol. Its IUPAC name is (3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal.

Molecular Properties

Compound Name(3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal
PubChem CID143454835
Molecular FormulaC32H40ClN3O4
Molecular Weight566.14 g/mol
Exact Mass565.27
IUPAC Name(3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal
SMILESC=O.CC.CCCCC=O.Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClN3O2.C5H10O.C2H6.CH2O/c1-16-6-10-20(11-7-16)26-23(29)22-14-17-4-2-3-5-18(17)15-28(22)24(30)27-21-12-8-19(25)9-13-21;1-2-3-4-5-6;2*1-2/h2-13,22H,14-15H2,1H3,(H,26,29)(H,27,30);5H,2-4H2,1H3;1-2H3;1H2/t22-;;;/m1.../s1
InChIKeyCBDUAJKJMGGJST-YJZWPAEXSA-N
XLogP7.46
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.14
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
2-methyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58142666
(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
N-(4-acetamidophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884730
(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11375102
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
N-[4-(4-methylphenoxy)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42908475
(3R)-2-octanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11853328
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112762661
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
N-(4-methylphenyl)-3-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 143232706
(2R,4R)-2-N-[4-[[2-[butyl(methyl)amino]acetyl]-methylamino]phenyl]-1-N-(4-chlorophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 11409733

Frequently Asked Questions

What is the IUPAC name of (3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal?
The IUPAC name of (3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal (CID 143454835) is (3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal.
What is the SMILES notation for (3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal?
The canonical SMILES for (3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal is C=O.CC.CCCCC=O.Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal?
The InChIKey is CBDUAJKJMGGJST-YJZWPAEXSA-N. The full InChI is InChI=1S/C24H22ClN3O2.C5H10O.C2H6.CH2O/c1-16-6-10-20(11-7-16)26-23(29)22-14-17-4-2-3-5-18(17)15-28(22)24(30)27-21-12-8-19(25)9-13-21;1-2-3-4-5-6;2*1-2/h2-13,22H,14-15H2,1H3,(H,26,29)(H,27,30);5H,2-4H2,1H3;1-2H3;1H2/t22-;;;/m1.../s1.
What are the key properties of (3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal?
(3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal has a molecular weight of 566.14 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal is sourced from PubChem (CID 143454835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).