2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

C28H33N5O — CID 158433253

IUPAC2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC1CCCN(c2ccc3cc(C(=O)NCC4(C)CCC4)c4nc5ccccc5n4c3n2)CC1
InChIInChI=1S/C28H33N5O/c1-19-7-5-15-32(16-12-19)24-11-10-20-17-21(27(34)29-18-28(2)13-6-14-28)26-30-22-8-3-4-9-23(22)33(26)25(20)31-24/h3-4,8-11,17,19H,5-7,12-16,18H2,1-2H3,(H,29,34)
InChIKeyVPUCLUIGNAMMJM-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.58
Rot. Bonds4

About 2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 158433253) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID158433253
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC1CCCN(c2ccc3cc(C(=O)NCC4(C)CCC4)c4nc5ccccc5n4c3n2)CC1
InChIInChI=1S/C28H33N5O/c1-19-7-5-15-32(16-12-19)24-11-10-20-17-21(27(34)29-18-28(2)13-6-14-28)26-30-22-8-3-4-9-23(22)33(26)25(20)31-24/h3-4,8-11,17,19H,5-7,12-16,18H2,1-2H3,(H,29,34)
InChIKeyVPUCLUIGNAMMJM-UHFFFAOYSA-N
XLogP5.58
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone
CID 140737040
N-methoxy-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 118509929
2-(4-methyl-1,4-diazepan-1-yl)-N-(oxan-4-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 134443270
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinoline-3-carboxamide
CID 56540241
5-(cyclopropylamino)-N-methyl-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122523542
2-(3,5-dimethylpiperazin-1-yl)-3-fluoro-N-propan-2-ylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122511370
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-ethylbenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
CID 122523516
4-(3,5-dimethylpiperazin-1-yl)-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 123364781
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-N-methyl-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122676792
N-methyl-4-(4-methylpiperazin-1-yl)-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carboxamide
CID 122523487
N-methyl-1-[2-(4-methylazepan-1-yl)quinolin-4-yl]methanamine
CID 63625591
2-(1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
CID 118509848

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 158433253) is 2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is CC1CCCN(c2ccc3cc(C(=O)NCC4(C)CCC4)c4nc5ccccc5n4c3n2)CC1.
What is the InChIKey of 2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is VPUCLUIGNAMMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-19-7-5-15-32(16-12-19)24-11-10-20-17-21(27(34)29-18-28(2)13-6-14-28)26-30-22-8-3-4-9-23(22)33(26)25(20)31-24/h3-4,8-11,17,19H,5-7,12-16,18H2,1-2H3,(H,29,34).
What are the key properties of 2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 455.61 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylazepan-1-yl)-N-[(1-methylcyclobutyl)methyl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 158433253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).