3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one

C27H25ClN6O2 — CID 89453328

IUPAC3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2c(NCc2ccc(OC3CCCNC3)nc2)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C27H25ClN6O2/c28-17-8-9-19-22(12-17)34-27(35)24(26-32-20-5-1-2-6-21(20)33-26)25(19)31-14-16-7-10-23(30-13-16)36-18-4-3-11-29-15-18/h1-2,5-10,12-13,18,29H,3-4,11,14-15H2,(H,32,33)(H2,31,34,35)
InChIKeyFPFOTQSRSQCXBL-UHFFFAOYSA-N
MW500.99 g/mol
LogP4.86
Rot. Bonds6

About 3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one

3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one (PubChem CID 89453328) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one
PubChem CID89453328
Molecular FormulaC27H25ClN6O2
Molecular Weight500.99 g/mol
Exact Mass500.17
IUPAC Name3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(Cl)ccc2c(NCc2ccc(OC3CCCNC3)nc2)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C27H25ClN6O2/c28-17-8-9-19-22(12-17)34-27(35)24(26-32-20-5-1-2-6-21(20)33-26)25(19)31-14-16-7-10-23(30-13-16)36-18-4-3-11-29-15-18/h1-2,5-10,12-13,18,29H,3-4,11,14-15H2,(H,32,33)(H2,31,34,35)
InChIKeyFPFOTQSRSQCXBL-UHFFFAOYSA-N
XLogP4.86
TPSA107.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one (CID 89453328) is 3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one is O=c1[nH]c2cc(Cl)ccc2c(NCc2ccc(OC3CCCNC3)nc2)c1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one?
The InChIKey is FPFOTQSRSQCXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c28-17-8-9-19-22(12-17)34-27(35)24(26-32-20-5-1-2-6-21(20)33-26)25(19)31-14-16-7-10-23(30-13-16)36-18-4-3-11-29-15-18/h1-2,5-10,12-13,18,29H,3-4,11,14-15H2,(H,32,33)(H2,31,34,35).
What are the key properties of 3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one?
3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one has a molecular weight of 500.99 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-7-chloro-4-[(6-piperidin-3-yloxy-3-pyridinyl)methylamino]-1H-quinolin-2-one is sourced from PubChem (CID 89453328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).