11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

C23H27N5O — CID 3157189

IUPAC11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESN#Cc1c2c(c(NCCCN3CCOCC3)n3c1nc1ccccc13)CCCC2
InChIInChI=1S/C23H27N5O/c24-16-19-17-6-1-2-7-18(17)22(25-10-5-11-27-12-14-29-15-13-27)28-21-9-4-3-8-20(21)26-23(19)28/h3-4,8-9,25H,1-2,5-7,10-15H2
InChIKeyAKZYJTBWIYLHML-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.37
Rot. Bonds5

About 11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile

11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (PubChem CID 3157189) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
PubChem CID3157189
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
SMILESN#Cc1c2c(c(NCCCN3CCOCC3)n3c1nc1ccccc13)CCCC2
InChIInChI=1S/C23H27N5O/c24-16-19-17-6-1-2-7-18(17)22(25-10-5-11-27-12-14-29-15-13-27)28-21-9-4-3-8-20(21)26-23(19)28/h3-4,8-9,25H,1-2,5-7,10-15H2
InChIKeyAKZYJTBWIYLHML-UHFFFAOYSA-N
XLogP3.37
TPSA65.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile with MolForge

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Related Compounds

16-(2-piperidin-1-ylethylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 1184866
16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate
CID 45043498
3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5108563
16-[3-(dimethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 2999428
16-[3-(diethylamino)propylamino]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 3157183
3-methyl-1-(2-morpholin-4-ylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 743371
1-(3-morpholin-4-ylpropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3157185
1-(3-morpholin-4-ylpropylamino)-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile;dihydrochloride
CID 53363683
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
2-(2-morpholin-4-ylethylamino)benzimidazolo[1,2-a][1,8]naphthyridine-6-carbonitrile
CID 118509849
11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
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
CID 71274939

Frequently Asked Questions

What is the IUPAC name of 11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The IUPAC name of 11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile (CID 3157189) is 11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile.
What is the SMILES notation for 11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The canonical SMILES for 11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is N#Cc1c2c(c(NCCCN3CCOCC3)n3c1nc1ccccc13)CCCC2.
What is the InChIKey of 11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
The InChIKey is AKZYJTBWIYLHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c24-16-19-17-6-1-2-7-18(17)22(25-10-5-11-27-12-14-29-15-13-27)28-21-9-4-3-8-20(21)26-23(19)28/h3-4,8-9,25H,1-2,5-7,10-15H2.
What are the key properties of 11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile?
11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile has a molecular weight of 389.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile is sourced from PubChem (CID 3157189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).