16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate

C19H22N4O — CID 45043498

IUPAC16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate
SMILESCCCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2.O
InChIInChI=1S/C19H20N4.H2O/c1-2-3-11-21-18-14-8-6-7-13(14)15(12-20)19-22-16-9-4-5-10-17(16)23(18)19;/h4-5,9-10,21H,2-3,6-8,11H2,1H3;1H2
InChIKeyHCTFPOMVRRNPMJ-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.24
Rot. Bonds4

About 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate

16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate (PubChem CID 45043498) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate.

Molecular Properties

Compound Name16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate
PubChem CID45043498
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate
SMILESCCCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2.O
InChIInChI=1S/C19H20N4.H2O/c1-2-3-11-21-18-14-8-6-7-13(14)15(12-20)19-22-16-9-4-5-10-17(16)23(18)19;/h4-5,9-10,21H,2-3,6-8,11H2,1H3;1H2
InChIKeyHCTFPOMVRRNPMJ-UHFFFAOYSA-N
XLogP3.24
TPSA84.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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-(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
11-(3-morpholin-4-ylpropylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 3157189
1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3112193
2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
10-pentylsulfanyl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
CID 10021638
3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium
CID 7103559
N'-octyl-16-(octylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboximidamide
CID 135507308
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3332921
2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4991687

Frequently Asked Questions

What is the IUPAC name of 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate?
The IUPAC name of 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) is 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate.
What is the SMILES notation for 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate?
The canonical SMILES for 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate is CCCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2.O.
What is the InChIKey of 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate?
The InChIKey is HCTFPOMVRRNPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4.H2O/c1-2-3-11-21-18-14-8-6-7-13(14)15(12-20)19-22-16-9-4-5-10-17(16)23(18)19;/h4-5,9-10,21H,2-3,6-8,11H2,1H3;1H2.
What are the key properties of 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate?
16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate has a molecular weight of 322.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate is sourced from PubChem (CID 45043498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).