3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one

C25H29N5O3 — CID 89453725

IUPAC3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(NCCCN3CCCC3)c2cc1OC
InChIInChI=1S/C25H29N5O3/c1-32-20-14-16-19(15-21(20)33-2)29-25(31)22(24-27-17-8-3-4-9-18(17)28-24)23(16)26-10-7-13-30-11-5-6-12-30/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,27,28)(H2,26,29,31)
InChIKeyIGCLCWYOCMZOCL-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.99
Rot. Bonds8

About 3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one

3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one (PubChem CID 89453725) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one
PubChem CID89453725
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(NCCCN3CCCC3)c2cc1OC
InChIInChI=1S/C25H29N5O3/c1-32-20-14-16-19(15-21(20)33-2)29-25(31)22(24-27-17-8-3-4-9-18(17)28-24)23(16)26-10-7-13-30-11-5-6-12-30/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,27,28)(H2,26,29,31)
InChIKeyIGCLCWYOCMZOCL-UHFFFAOYSA-N
XLogP3.99
TPSA95.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
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 3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one (CID 89453725) is 3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one is COc1cc2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c(NCCCN3CCCC3)c2cc1OC.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one?
The InChIKey is IGCLCWYOCMZOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-32-20-14-16-19(15-21(20)33-2)29-25(31)22(24-27-17-8-3-4-9-18(17)28-24)23(16)26-10-7-13-30-11-5-6-12-30/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3,(H,27,28)(H2,26,29,31).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one?
3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one has a molecular weight of 447.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(3-pyrrolidin-1-ylpropylamino)-1H-quinolin-2-one is sourced from PubChem (CID 89453725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).