1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene

C17H20N2 — CID 13187005

IUPAC1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
SMILESc1ccc2c(c1)c1c3n2CCC2CCCN(CC1)C32
InChIInChI=1S/C17H20N2/c1-2-6-15-13(5-1)14-8-10-18-9-3-4-12-7-11-19(15)17(14)16(12)18/h1-2,5-6,12,16H,3-4,7-11H2
InChIKeyGXHZMCMYZMUTJP-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.35
Rot. Bonds

About 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene

1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene (PubChem CID 13187005) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene.

Molecular Properties

Compound Name1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
PubChem CID13187005
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
SMILESc1ccc2c(c1)c1c3n2CCC2CCCN(CC1)C32
InChIInChI=1S/C17H20N2/c1-2-6-15-13(5-1)14-8-10-18-9-3-4-12-7-11-19(15)17(14)16(12)18/h1-2,5-6,12,16H,3-4,7-11H2
InChIKeyGXHZMCMYZMUTJP-UHFFFAOYSA-N
XLogP3.35
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(15R,19R)-5-chloro-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene
CID 67824844
(15S,17S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 91382521
(15S,17R)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 91164435
(15R,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ol
CID 170836008
ethane;16-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-16-ol
CID 91547722
(15R,19S)-16-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 67736845
(1R,12bS)-1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 23242606
1-ethyl-12-methyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 68817099
(15S,20S)-5-fluoro-17-oxa-1,11-diazapentacyclo[9.7.2.02,7.08,19.015,20]icosa-2(7),3,5,8(19)-tetraene
CID 102024613
(12-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl)methanol
CID 70395093
1-(1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-16-yl)-N,N-dimethylmethanamine;ethane
CID 91576966
5-(1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yloxymethyl)-3-methyl-1,2,4-oxadiazole
CID 11710326

Frequently Asked Questions

What is the IUPAC name of 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
The IUPAC name of 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene (CID 13187005) is 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene.
What is the SMILES notation for 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
The canonical SMILES for 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene is c1ccc2c(c1)c1c3n2CCC2CCCN(CC1)C32.
What is the InChIKey of 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
The InChIKey is GXHZMCMYZMUTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-2-6-15-13(5-1)14-8-10-18-9-3-4-12-7-11-19(15)17(14)16(12)18/h1-2,5-6,12,16H,3-4,7-11H2.
What are the key properties of 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene?
1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene has a molecular weight of 252.36 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene is sourced from PubChem (CID 13187005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).