6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one

C27H29ClN6O3 — CID 136599664

IUPAC6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one
SMILESO=C1CCCN1CCCNc1c(-c2nc3ccc(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C27H29ClN6O3/c28-17-4-6-20-19(15-17)25(29-8-2-10-34-9-1-3-23(34)35)24(27(36)32-20)26-30-21-7-5-18(16-22(21)31-26)33-11-13-37-14-12-33/h4-7,15-16H,1-3,8-14H2,(H,30,31)(H2,29,32,36)
InChIKeyBPVZFVMQYJBZFN-UHFFFAOYSA-N
MW521.02 g/mol
LogP3.99
Rot. Bonds7

About 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one

6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one (PubChem CID 136599664) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one
PubChem CID136599664
Molecular FormulaC27H29ClN6O3
Molecular Weight521.02 g/mol
Exact Mass520.20
IUPAC Name6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one
SMILESO=C1CCCN1CCCNc1c(-c2nc3ccc(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C27H29ClN6O3/c28-17-4-6-20-19(15-17)25(29-8-2-10-34-9-1-3-23(34)35)24(27(36)32-20)26-30-21-7-5-18(16-22(21)31-26)33-11-13-37-14-12-33/h4-7,15-16H,1-3,8-14H2,(H,30,31)(H2,29,32,36)
InChIKeyBPVZFVMQYJBZFN-UHFFFAOYSA-N
XLogP3.99
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one (CID 136599664) is 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one is O=C1CCCN1CCCNc1c(-c2nc3ccc(N4CCOCC4)cc3[nH]2)c(=O)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one?
The InChIKey is BPVZFVMQYJBZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c28-17-4-6-20-19(15-17)25(29-8-2-10-34-9-1-3-23(34)35)24(27(36)32-20)26-30-21-7-5-18(16-22(21)31-26)33-11-13-37-14-12-33/h4-7,15-16H,1-3,8-14H2,(H,30,31)(H2,29,32,36).
What are the key properties of 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one?
6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one has a molecular weight of 521.02 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one is sourced from PubChem (CID 136599664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).