ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide

C38H34N8O3 — CID 158229225

IUPACethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide
SMILESCCOC(=O)c1cc2cnccc2n2c1nc1ccccc12.O=C(NCCN1CCCC1)c1cc2cnccc2n2c1nc1ccccc12
InChIInChI=1S/C21H21N5O.C17H13N3O2/c27-21(23-9-12-25-10-3-4-11-25)16-13-15-14-22-8-7-18(15)26-19-6-2-1-5-17(19)24-20(16)26;1-2-22-17(21)12-9-11-10-18-8-7-14(11)20-15-6-4-3-5-13(15)19-16(12)20/h1-2,5-8,13-14H,3-4,9-12H2,(H,23,27);3-10H,2H2,1H3
InChIKeyGEEDJXDUMMKWMU-UHFFFAOYSA-N
MW650.74 g/mol
LogP6.07
Rot. Bonds6

About ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide

ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide (PubChem CID 158229225) has the molecular formula C38H34N8O3 and a molecular weight of 650.74 g/mol. Its IUPAC name is ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide.

Molecular Properties

Compound Nameethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide
PubChem CID158229225
Molecular FormulaC38H34N8O3
Molecular Weight650.74 g/mol
Exact Mass650.28
IUPAC Nameethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide
SMILESCCOC(=O)c1cc2cnccc2n2c1nc1ccccc12.O=C(NCCN1CCCC1)c1cc2cnccc2n2c1nc1ccccc12
InChIInChI=1S/C21H21N5O.C17H13N3O2/c27-21(23-9-12-25-10-3-4-11-25)16-13-15-14-22-8-7-18(15)26-19-6-2-1-5-17(19)24-20(16)26;1-2-22-17(21)12-9-11-10-18-8-7-14(11)20-15-6-4-3-5-13(15)19-16(12)20/h1-2,5-8,13-14H,3-4,9-12H2,(H,23,27);3-10H,2H2,1H3
InChIKeyGEEDJXDUMMKWMU-UHFFFAOYSA-N
XLogP6.07
TPSA119.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide with MolForge

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Related Compounds

Methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26228669
6-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-3-carboxylic acid
CID 117728019
ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 46209516
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 127033249
ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 127033250
US9718828, Example, 149
CID 71222818
US9725449, Example 348
CID 122686503
US11787802, Example 107
CID 169489673
Ethyl 4-[(3-{2-ethyl-3H-imidazo[4,5-B]pyridin-3-YL}pyrrolidine-1-carbonyl)amino]benzoate
CID 53186916
Ethyl 4-[(3-{3-ethyl-3H-imidazo[4,5-B]pyridin-2-YL}pyrrolidine-1-carbonyl)amino]benzoate
CID 53191246
3-Carbethoxy-12-cyanoindolizino[2,3-b]quinoxaline
CID 14469292
4-Fluoro-2-(8-(5-(4-methylpiperazin-1-yl)pyridin-2-ylamino)imidazo-[1,2-a]pyrazin-6-yl)-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2(1H)-yl)benzyl Acetate
CID 86684129

Frequently Asked Questions

What is the IUPAC name of ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide?
The IUPAC name of ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide (CID 158229225) is ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide.
What is the SMILES notation for ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide?
The canonical SMILES for ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide is CCOC(=O)c1cc2cnccc2n2c1nc1ccccc12.O=C(NCCN1CCCC1)c1cc2cnccc2n2c1nc1ccccc12.
What is the InChIKey of ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide?
The InChIKey is GEEDJXDUMMKWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.C17H13N3O2/c27-21(23-9-12-25-10-3-4-11-25)16-13-15-14-22-8-7-18(15)26-19-6-2-1-5-17(19)24-20(16)26;1-2-22-17(21)12-9-11-10-18-8-7-14(11)20-15-6-4-3-5-13(15)19-16(12)20/h1-2,5-8,13-14H,3-4,9-12H2,(H,23,27);3-10H,2H2,1H3.
What are the key properties of ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide?
ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide has a molecular weight of 650.74 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide is sourced from PubChem (CID 158229225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).