2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one

C58H58Cl2N12O4 — CID 159879959

IUPAC2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one
SMILESCc1cc(N2CCNCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)[nH]c4ccccc4c3=O)nc12.Cc1cc(N2CCNCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)c4ccccc4[nH]c3=O)nc12
InChIInChI=1S/2C29H29ClN6O2/c1-17-13-20(36-11-9-31-10-12-36)15-23-26(17)35-29(34-23)25-27(38)21-7-2-3-8-22(21)33-28(25)32-16-24(37)18-5-4-6-19(30)14-18;1-17-13-20(36-11-9-31-10-12-36)15-23-26(17)35-28(33-23)25-27(21-7-2-3-8-22(21)34-29(25)38)32-16-24(37)18-5-4-6-19(30)14-18/h2-8,13-15,24,31,37H,9-12,16H2,1H3,(H,34,35)(H2,32,33,38);2-8,13-15,24,31,37H,9-12,16H2,1H3,(H,33,35)(H2,32,34,38)/t2*24-/m11/s1
InChIKeyNTKATPIYRKOFLV-LSIYPGDHSA-N
MW1058.09 g/mol
LogP9.18
Rot. Bonds12

About 2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one

2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one (PubChem CID 159879959) has the molecular formula C58H58Cl2N12O4 and a molecular weight of 1058.09 g/mol. Its IUPAC name is 2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one.

Molecular Properties

Compound Name2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one
PubChem CID159879959
Molecular FormulaC58H58Cl2N12O4
Molecular Weight1058.09 g/mol
Exact Mass1056.41
IUPAC Name2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one
SMILESCc1cc(N2CCNCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)[nH]c4ccccc4c3=O)nc12.Cc1cc(N2CCNCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)c4ccccc4[nH]c3=O)nc12
InChIInChI=1S/2C29H29ClN6O2/c1-17-13-20(36-11-9-31-10-12-36)15-23-26(17)35-29(34-23)25-27(38)21-7-2-3-8-22(21)33-28(25)32-16-24(37)18-5-4-6-19(30)14-18;1-17-13-20(36-11-9-31-10-12-36)15-23-26(17)35-28(33-23)25-27(21-7-2-3-8-22(21)34-29(25)38)32-16-24(37)18-5-4-6-19(30)14-18/h2-8,13-15,24,31,37H,9-12,16H2,1H3,(H,34,35)(H2,32,33,38);2-8,13-15,24,31,37H,9-12,16H2,1H3,(H,33,35)(H2,32,34,38)/t2*24-/m11/s1
InChIKeyNTKATPIYRKOFLV-LSIYPGDHSA-N
XLogP9.18
TPSA218.14 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001058.09
LogP ≤ 59.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
The IUPAC name of 2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one (CID 159879959) is 2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one.
What is the SMILES notation for 2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
The canonical SMILES for 2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one is Cc1cc(N2CCNCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)[nH]c4ccccc4c3=O)nc12.Cc1cc(N2CCNCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)c4ccccc4[nH]c3=O)nc12.
What is the InChIKey of 2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
The InChIKey is NTKATPIYRKOFLV-LSIYPGDHSA-N. The full InChI is InChI=1S/2C29H29ClN6O2/c1-17-13-20(36-11-9-31-10-12-36)15-23-26(17)35-29(34-23)25-27(38)21-7-2-3-8-22(21)33-28(25)32-16-24(37)18-5-4-6-19(30)14-18;1-17-13-20(36-11-9-31-10-12-36)15-23-26(17)35-28(33-23)25-27(21-7-2-3-8-22(21)34-29(25)38)32-16-24(37)18-5-4-6-19(30)14-18/h2-8,13-15,24,31,37H,9-12,16H2,1H3,(H,34,35)(H2,32,33,38);2-8,13-15,24,31,37H,9-12,16H2,1H3,(H,33,35)(H2,32,34,38)/t2*24-/m11/s1.
What are the key properties of 2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one?
2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one has a molecular weight of 1058.09 g/mol, XLogP of 9.18, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-4-one;4-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-(4-methyl-6-piperazin-1-yl-1H-benzimidazol-2-yl)-1H-quinolin-2-one is sourced from PubChem (CID 159879959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).