(3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one

C32H33ClN4O — CID 12017741

IUPAC(3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCn1cccc1[C@H]1[C@H](CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C32H33ClN4O/c1-34-16-8-15-30(34)31-29(23-35-17-19-36(20-18-35)26-12-7-11-25(33)21-26)27-13-5-6-14-28(27)32(38)37(31)22-24-9-3-2-4-10-24/h2-16,21,29,31H,17-20,22-23H2,1H3/t29-,31-/m1/s1
InChIKeyFTVVMCOGKYMCIB-BVRKHOPBSA-N
MW525.10 g/mol
LogP5.98
Rot. Bonds6

About (3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one

(3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 12017741) has the molecular formula C32H33ClN4O and a molecular weight of 525.10 g/mol. Its IUPAC name is (3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID12017741
Molecular FormulaC32H33ClN4O
Molecular Weight525.10 g/mol
Exact Mass524.23
IUPAC Name(3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCn1cccc1[C@H]1[C@H](CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C32H33ClN4O/c1-34-16-8-15-30(34)31-29(23-35-17-19-36(20-18-35)26-12-7-11-25(33)21-26)27-13-5-6-14-28(27)32(38)37(31)22-24-9-3-2-4-10-24/h2-16,21,29,31H,17-20,22-23H2,1H3/t29-,31-/m1/s1
InChIKeyFTVVMCOGKYMCIB-BVRKHOPBSA-N
XLogP5.98
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.10
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-(1-methylpyrrol-2-yl)-4-(piperidin-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 11811727
(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 101169186
4-[[(3R,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-3,4-dihydro-1H-isoquinolin-4-yl]methyl]thiomorpholine
CID 12017755
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381129
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 42663529
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143579167
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42631196
2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one
CID 123137184
1-benzyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110387617
3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972471
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one (CID 12017741) is (3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one is Cn1cccc1[C@H]1[C@H](CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is FTVVMCOGKYMCIB-BVRKHOPBSA-N. The full InChI is InChI=1S/C32H33ClN4O/c1-34-16-8-15-30(34)31-29(23-35-17-19-36(20-18-35)26-12-7-11-25(33)21-26)27-13-5-6-14-28(27)32(38)37(31)22-24-9-3-2-4-10-24/h2-16,21,29,31H,17-20,22-23H2,1H3/t29-,31-/m1/s1.
What are the key properties of (3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one?
(3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 525.10 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-benzyl-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(1-methylpyrrol-2-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 12017741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).