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

C23H25N5O2 — CID 118509798

IUPACethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12
InChIInChI=1S/C23H25N5O2/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/h4-5,7-10,15H,3,6,11-14H2,1-2H3
InChIKeyPDBPUASVDLYLAD-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.35
Rot. Bonds3

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

ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate (PubChem CID 118509798) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
PubChem CID118509798
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Nameethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12
InChIInChI=1S/C23H25N5O2/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/h4-5,7-10,15H,3,6,11-14H2,1-2H3
InChIKeyPDBPUASVDLYLAD-UHFFFAOYSA-N
XLogP3.35
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate (CID 118509798) is ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate?
The canonical SMILES for ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate is CCOC(=O)c1cc2ccc(N3CCCN(C)CC3)nc2n2c1nc1ccccc12.
What is the InChIKey of ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate?
The InChIKey is PDBPUASVDLYLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/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/h4-5,7-10,15H,3,6,11-14H2,1-2H3.
What are the key properties of ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate?
ethyl 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 118509798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).