3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one

C20H18ClN5O — CID 135435429

IUPAC3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2c(N[C@H]2CCNC2)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C20H18ClN5O/c21-11-5-6-14-13(9-11)18(23-12-7-8-22-10-12)17(20(27)26-14)19-24-15-3-1-2-4-16(15)25-19/h1-6,9,12,22H,7-8,10H2,(H,24,25)(H2,23,26,27)/t12-/m0/s1
InChIKeyJRIHGYFVJLYMSJ-LBPRGKRZSA-N
MW379.85 g/mol
LogP3.50
Rot. Bonds3

About 3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one

3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one (PubChem CID 135435429) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one
PubChem CID135435429
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2c(N[C@H]2CCNC2)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C20H18ClN5O/c21-11-5-6-14-13(9-11)18(23-12-7-8-22-10-12)17(20(27)26-14)19-24-15-3-1-2-4-16(15)25-19/h1-6,9,12,22H,7-8,10H2,(H,24,25)(H2,23,26,27)/t12-/m0/s1
InChIKeyJRIHGYFVJLYMSJ-LBPRGKRZSA-N
XLogP3.50
TPSA85.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.50
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-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one (CID 135435429) is 3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one is O=c1[nH]c2ccc(Cl)cc2c(N[C@H]2CCNC2)c1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one?
The InChIKey is JRIHGYFVJLYMSJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18ClN5O/c21-11-5-6-14-13(9-11)18(23-12-7-8-22-10-12)17(20(27)26-14)19-24-15-3-1-2-4-16(15)25-19/h1-6,9,12,22H,7-8,10H2,(H,24,25)(H2,23,26,27)/t12-/m0/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one?
3-(1H-benzimidazol-2-yl)-6-chloro-4-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one has a molecular weight of 379.85 g/mol, XLogP of 3.50, 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-[[(3S)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 135435429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).