[2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone

C26H30N6O — CID 140737040

IUPAC[2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12
InChIInChI=1S/C26H30N6O/c1-18-7-5-14-31(18)26(33)20-17-19-10-11-23(30-13-6-12-29(2)15-16-30)28-24(19)32-22-9-4-3-8-21(22)27-25(20)32/h3-4,8-11,17-18H,5-7,12-16H2,1-2H3
InChIKeyLZUJCFHKKPKCGB-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.80
Rot. Bonds2

About [2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone

[2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 140737040) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is [2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone
PubChem CID140737040
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name[2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12
InChIInChI=1S/C26H30N6O/c1-18-7-5-14-31(18)26(33)20-17-19-10-11-23(30-13-6-12-29(2)15-16-30)28-24(19)32-22-9-4-3-8-21(22)27-25(20)32/h3-4,8-11,17-18H,5-7,12-16H2,1-2H3
InChIKeyLZUJCFHKKPKCGB-UHFFFAOYSA-N
XLogP3.80
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone (CID 140737040) is [2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12.
What is the InChIKey of [2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is LZUJCFHKKPKCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-18-7-5-14-31(18)26(33)20-17-19-10-11-23(30-13-6-12-29(2)15-16-30)28-24(19)32-22-9-4-3-8-21(22)27-25(20)32/h3-4,8-11,17-18H,5-7,12-16H2,1-2H3.
What are the key properties of [2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone?
[2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 442.57 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 140737040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).