ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid

C44H46N10O4 — CID 159627762

IUPACethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
SMILESCCOC(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12.CN1CCCN(c2ccc3cc(C(=O)O)c4nc5ccccc5n4c3n2)CC1
InChIInChI=1S/C23H25N5O2.C21H21N5O2/c1-3-30-23(29)17-15-16-9-10-20(27-12-6-11-26(2)13-14-27)25-21(16)28-19-8-5-4-7-18(19)24-22(17)28;1-24-9-4-10-25(12-11-24)18-8-7-14-13-15(21(27)28)20-22-16-5-2-3-6-17(16)26(20)19(14)23-18/h4-5,7-10,15H,3,6,11-14H2,1-2H3;2-3,5-8,13H,4,9-12H2,1H3,(H,27,28)
InChIKeyMOSKKINCPPKUSW-UHFFFAOYSA-N
MW778.92 g/mol
LogP6.23
Rot. Bonds5

About ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid

ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (PubChem CID 159627762) has the molecular formula C44H46N10O4 and a molecular weight of 778.92 g/mol. Its IUPAC name is ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
PubChem CID159627762
Molecular FormulaC44H46N10O4
Molecular Weight778.92 g/mol
Exact Mass778.37
IUPAC Nameethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
SMILESCCOC(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12.CN1CCCN(c2ccc3cc(C(=O)O)c4nc5ccccc5n4c3n2)CC1
InChIInChI=1S/C23H25N5O2.C21H21N5O2/c1-3-30-23(29)17-15-16-9-10-20(27-12-6-11-26(2)13-14-27)25-21(16)28-19-8-5-4-7-18(19)24-22(17)28;1-24-9-4-10-25(12-11-24)18-8-7-14-13-15(21(27)28)20-22-16-5-2-3-6-17(16)26(20)19(14)23-18/h4-5,7-10,15H,3,6,11-14H2,1-2H3;2-3,5-8,13H,4,9-12H2,1H3,(H,27,28)
InChIKeyMOSKKINCPPKUSW-UHFFFAOYSA-N
XLogP6.23
TPSA136.94 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.92
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid with MolForge

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Related Compounds

6-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-3-carboxylic acid
CID 117728019
3-Fluoro-2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
CID 122511304
2-(3,5-Dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
CID 122511351
9H-fluorene-3-carboxylic acid;2-(4-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
CID 162039520
Fluoro 2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
CID 144959025
2-(4-Methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
CID 152677086
Ethyl 1-[2-(dimethylamino)pyrrolidin-1-yl]-2-ethylpyrido[1,2-a]benzimidazole-4-carboxylate
CID 69778305
ethyl 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethylpyrido[1,2-a]benzimidazole-4-carboxylate
CID 69864649
6-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-3-carboxylic acid;hydrochloride
CID 117728018
2-(4-Methyl-[1,4]diazepan-1-yl)-1,7,11b-triazabenzo[c]fluorene-6-carboxylic acid
CID 118509765
2-(4-Methyl-[1,4]diazepan-1-yl)-1,7,11b-triaza-benzo[c]fluorene-6-carboxylic acid ethyl ester
CID 118509798
Ethyl 2-[2-(dimethylamino)ethylamino]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
CID 118509829

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The IUPAC name of ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (CID 159627762) is ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid.
What is the SMILES notation for ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The canonical SMILES for ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid is CCOC(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12.CN1CCCN(c2ccc3cc(C(=O)O)c4nc5ccccc5n4c3n2)CC1.
What is the InChIKey of ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The InChIKey is MOSKKINCPPKUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2.C21H21N5O2/c1-3-30-23(29)17-15-16-9-10-20(27-12-6-11-26(2)13-14-27)25-21(16)28-19-8-5-4-7-18(19)24-22(17)28;1-24-9-4-10-25(12-11-24)18-8-7-14-13-15(21(27)28)20-22-16-5-2-3-6-17(16)26(20)19(14)23-18/h4-5,7-10,15H,3,6,11-14H2,1-2H3;2-3,5-8,13H,4,9-12H2,1H3,(H,27,28).
What are the key properties of ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid has a molecular weight of 778.92 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate;2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid is sourced from PubChem (CID 159627762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).