ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride

C27H33ClN4O3 — CID 162338755

IUPACethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(c2c(C)c(C3CCOCC3)c(C#N)c3nc4ccccc4n23)CC1.Cl
InChIInChI=1S/C27H32N4O3.ClH/c1-3-34-27(32)20-7-6-13-30(14-10-20)26-18(2)24(19-11-15-33-16-12-19)21(17-28)25-29-22-8-4-5-9-23(22)31(25)26;/h4-5,8-9,19-20H,3,6-7,10-16H2,1-2H3;1H
InChIKeyXVSLWSSGFNXSTM-UHFFFAOYSA-N
MW497.04 g/mol
LogP5.15
Rot. Bonds4

About ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride

ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride (PubChem CID 162338755) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride
PubChem CID162338755
Molecular FormulaC27H33ClN4O3
Molecular Weight497.04 g/mol
Exact Mass496.22
IUPAC Nameethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(c2c(C)c(C3CCOCC3)c(C#N)c3nc4ccccc4n23)CC1.Cl
InChIInChI=1S/C27H32N4O3.ClH/c1-3-34-27(32)20-7-6-13-30(14-10-20)26-18(2)24(19-11-15-33-16-12-19)21(17-28)25-29-22-8-4-5-9-23(22)31(25)26;/h4-5,8-9,19-20H,3,6-7,10-16H2,1-2H3;1H
InChIKeyXVSLWSSGFNXSTM-UHFFFAOYSA-N
XLogP5.15
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride with MolForge

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Related Compounds

1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]piperidine-4-carboxamide;hydrochloride
CID 158631686
1-[4-cyano-2-methyl-3-(oxolan-3-yl)pyrido[1,2-a]benzimidazol-1-yl]piperidine-4-carboxamide
CID 71275008
ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
CID 3747471
1-(4-cyano-2-methyl-3-piperidin-4-ylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxamide
CID 71274989
1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71275043
2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162159213
3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71275135
methyl 1-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
CID 167975128
3-chloro-2-ethyl-1-morpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 14221184
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
CID 161422594
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935761

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride (CID 162338755) is ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride is CCOC(=O)C1CCCN(c2c(C)c(C3CCOCC3)c(C#N)c3nc4ccccc4n23)CC1.Cl.
What is the InChIKey of ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride?
The InChIKey is XVSLWSSGFNXSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3.ClH/c1-3-34-27(32)20-7-6-13-30(14-10-20)26-18(2)24(19-11-15-33-16-12-19)21(17-28)25-29-22-8-4-5-9-23(22)31(25)26;/h4-5,8-9,19-20H,3,6-7,10-16H2,1-2H3;1H.
What are the key properties of ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride?
ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride has a molecular weight of 497.04 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride is sourced from PubChem (CID 162338755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).