11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol

C31H45N3O — CID 145393596

IUPAC11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol
SMILESC.CC.Cc1ccccc1CO.N#CN1CCc2c([nH]c3ccccc23)CCC2CCCCC2C1
InChIInChI=1S/C20H25N3.C8H10O.C2H6.CH4/c21-14-23-12-11-18-17-7-3-4-8-19(17)22-20(18)10-9-15-5-1-2-6-16(15)13-23;1-7-4-2-3-5-8(7)6-9;1-2;/h3-4,7-8,15-16,22H,1-2,5-6,9-13H2;2-5,9H,6H2,1H3;1-2H3;1H4
InChIKeyLGYXKKFPQPHUMR-UHFFFAOYSA-N
MW475.72 g/mol
LogP7.40
Rot. Bonds1

About 11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol

11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol (PubChem CID 145393596) has the molecular formula C31H45N3O and a molecular weight of 475.72 g/mol. Its IUPAC name is 11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol.

Molecular Properties

Compound Name11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol
PubChem CID145393596
Molecular FormulaC31H45N3O
Molecular Weight475.72 g/mol
Exact Mass475.36
IUPAC Name11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol
SMILESC.CC.Cc1ccccc1CO.N#CN1CCc2c([nH]c3ccccc23)CCC2CCCCC2C1
InChIInChI=1S/C20H25N3.C8H10O.C2H6.CH4/c21-14-23-12-11-18-17-7-3-4-8-19(17)22-20(18)10-9-15-5-1-2-6-16(15)13-23;1-7-4-2-3-5-8(7)6-9;1-2;/h3-4,7-8,15-16,22H,1-2,5-6,9-13H2;2-5,9H,6H2,1H3;1-2H3;1H4
InChIKeyLGYXKKFPQPHUMR-UHFFFAOYSA-N
XLogP7.40
TPSA63.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl acetate;2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile
CID 145393601
16-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene
CID 163002483
molecular hydrogen;1,2,3,4-tetrahydrocyclopenta[b]indole
CID 162302713
cyclopropanamine;1,2,3,4-tetrahydrocyclopenta[b]indole;hydrochloride
CID 67693209
3-methyl-5-phenyl-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole
CID 11695189
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84582659
(15S,17R)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-17-ol
CID 102399433
2-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanamide
CID 84581853
1-[2-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-8-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 143027583
methane;methanol;1-(2-phenylmethoxy-11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraen-11-yl)ethanone
CID 145393586
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
1-cyclobutyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 173177006

Frequently Asked Questions

What is the IUPAC name of 11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol?
The IUPAC name of 11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol (CID 145393596) is 11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol.
What is the SMILES notation for 11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol?
The canonical SMILES for 11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol is C.CC.Cc1ccccc1CO.N#CN1CCc2c([nH]c3ccccc23)CCC2CCCCC2C1.
What is the InChIKey of 11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol?
The InChIKey is LGYXKKFPQPHUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3.C8H10O.C2H6.CH4/c21-14-23-12-11-18-17-7-3-4-8-19(17)22-20(18)10-9-15-5-1-2-6-16(15)13-23;1-7-4-2-3-5-8(7)6-9;1-2;/h3-4,7-8,15-16,22H,1-2,5-6,9-13H2;2-5,9H,6H2,1H3;1-2H3;1H4.
What are the key properties of 11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol?
11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol has a molecular weight of 475.72 g/mol, XLogP of 7.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,21-diazatetracyclo[12.7.0.04,9.015,20]henicosa-1(14),15,17,19-tetraene-11-carbonitrile;ethane;methane;(2-methylphenyl)methanol is sourced from PubChem (CID 145393596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).