(3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

C29H31ClN4O2S — CID 98367373

IUPAC(3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@H](CSCc3ccccc3Cl)N4)C[C@@H]2C)c1
InChIInChI=1S/C29H31ClN4O2S/c1-19-6-5-8-23(14-19)34-13-12-33(16-20(34)2)29(36)21-10-11-25-26(15-21)32-28(35)27(31-25)18-37-17-22-7-3-4-9-24(22)30/h3-11,14-15,20,27,31H,12-13,16-18H2,1-2H3,(H,32,35)/t20-,27-/m0/s1
InChIKeyAJDMCNSYPHSCRU-DCFHFQCYSA-N
MW535.11 g/mol
LogP5.67
Rot. Bonds6

About (3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one

(3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 98367373) has the molecular formula C29H31ClN4O2S and a molecular weight of 535.11 g/mol. Its IUPAC name is (3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID98367373
Molecular FormulaC29H31ClN4O2S
Molecular Weight535.11 g/mol
Exact Mass534.19
IUPAC Name(3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@H](CSCc3ccccc3Cl)N4)C[C@@H]2C)c1
InChIInChI=1S/C29H31ClN4O2S/c1-19-6-5-8-23(14-19)34-13-12-33(16-20(34)2)29(36)21-10-11-25-26(15-21)32-28(35)27(31-25)18-37-17-22-7-3-4-9-24(22)30/h3-11,14-15,20,27,31H,12-13,16-18H2,1-2H3,(H,32,35)/t20-,27-/m0/s1
InChIKeyAJDMCNSYPHSCRU-DCFHFQCYSA-N
XLogP5.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.11
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[(4-fluorophenyl)methylsulfanylmethyl]-7-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 92505338
3-[(2-fluorophenyl)methylsulfanylmethyl]-7-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 20967295
3-[(2-fluorophenyl)methylsulfanylmethyl]-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 20967299
[2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 23736025
N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967290
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
7-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 23882486
(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 975592
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
5-[(3-chlorophenyl)methyl]-3-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-11,11-dioxobenzo[b][1,4]benzothiazepin-6-one
CID 98227806
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10320792

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of (3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one (CID 98367373) is (3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for (3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for (3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@H](CSCc3ccccc3Cl)N4)C[C@@H]2C)c1.
What is the InChIKey of (3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is AJDMCNSYPHSCRU-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H31ClN4O2S/c1-19-6-5-8-23(14-19)34-13-12-33(16-20(34)2)29(36)21-10-11-25-26(15-21)32-28(35)27(31-25)18-37-17-22-7-3-4-9-24(22)30/h3-11,14-15,20,27,31H,12-13,16-18H2,1-2H3,(H,32,35)/t20-,27-/m0/s1.
What are the key properties of (3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one?
(3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 535.11 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 98367373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).