2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride

C21H22ClN5O2 — CID 162305284

IUPAC2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride
SMILESCC(=O)N1CCc2c(c(N3CCOCC3)n3c(nc4ccccc43)c2C#N)C1.Cl
InChIInChI=1S/C21H21N5O2.ClH/c1-14(27)25-7-6-15-16(12-22)20-23-18-4-2-3-5-19(18)26(20)21(17(15)13-25)24-8-10-28-11-9-24;/h2-5H,6-11,13H2,1H3;1H
InChIKeyGDGBUDKTBXWGHT-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.52
Rot. Bonds1

About 2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride

2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride (PubChem CID 162305284) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride
PubChem CID162305284
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride
SMILESCC(=O)N1CCc2c(c(N3CCOCC3)n3c(nc4ccccc43)c2C#N)C1.Cl
InChIInChI=1S/C21H21N5O2.ClH/c1-14(27)25-7-6-15-16(12-22)20-23-18-4-2-3-5-19(18)26(20)21(17(15)13-25)24-8-10-28-11-9-24;/h2-5H,6-11,13H2,1H3;1H
InChIKeyGDGBUDKTBXWGHT-UHFFFAOYSA-N
XLogP2.52
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 161422594
2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162159213
benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate
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CID 662001
16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
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3-chloro-2-ethyl-1-morpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 14221184
1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274912
16-(4-pyridin-4-ylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274929
10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
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16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 1042673
16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274987
16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274908

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride?
The IUPAC name of 2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride (CID 162305284) is 2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride.
What is the SMILES notation for 2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride?
The canonical SMILES for 2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride is CC(=O)N1CCc2c(c(N3CCOCC3)n3c(nc4ccccc43)c2C#N)C1.Cl.
What is the InChIKey of 2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride?
The InChIKey is GDGBUDKTBXWGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.ClH/c1-14(27)25-7-6-15-16(12-22)20-23-18-4-2-3-5-19(18)26(20)21(17(15)13-25)24-8-10-28-11-9-24;/h2-5H,6-11,13H2,1H3;1H.
What are the key properties of 2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride?
2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride has a molecular weight of 411.89 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 162305284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).