3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one

C21H20ClN5O — CID 135489338

IUPAC3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2c(NC2CCNCC2)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20ClN5O/c22-12-5-6-15-14(11-12)19(24-13-7-9-23-10-8-13)18(21(28)27-15)20-25-16-3-1-2-4-17(16)26-20/h1-6,11,13,23H,7-10H2,(H,25,26)(H2,24,27,28)
InChIKeyZPDMBBYSTQQBLY-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.89
Rot. Bonds3

About 3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one

3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one (PubChem CID 135489338) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one
PubChem CID135489338
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2c(NC2CCNCC2)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H20ClN5O/c22-12-5-6-15-14(11-12)19(24-13-7-9-23-10-8-13)18(21(28)27-15)20-25-16-3-1-2-4-17(16)26-20/h1-6,11,13,23H,7-10H2,(H,25,26)(H2,24,27,28)
InChIKeyZPDMBBYSTQQBLY-UHFFFAOYSA-N
XLogP3.89
TPSA85.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one (CID 135489338) is 3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one is O=c1[nH]c2ccc(Cl)cc2c(NC2CCNCC2)c1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one?
The InChIKey is ZPDMBBYSTQQBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-12-5-6-15-14(11-12)19(24-13-7-9-23-10-8-13)18(21(28)27-15)20-25-16-3-1-2-4-17(16)26-20/h1-6,11,13,23H,7-10H2,(H,25,26)(H2,24,27,28).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one?
3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one has a molecular weight of 393.88 g/mol, XLogP of 3.89, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-chloro-4-(piperidin-4-ylamino)-1H-quinolin-2-one is sourced from PubChem (CID 135489338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).