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

C26H43N3 — CID 91576966

IUPAC1-(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
SMILESCC.CC.CC.CN(C)CC1=Cn2c3c(c4ccccc42)CCN2CCCC1C32
InChIInChI=1S/C20H25N3.3C2H6/c1-21(2)12-14-13-23-18-8-4-3-6-16(18)17-9-11-22-10-5-7-15(14)19(22)20(17)23;3*1-2/h3-4,6,8,13,15,19H,5,7,9-12H2,1-2H3;3*1-2H3
InChIKeyHOEOSLWJEJTNHL-UHFFFAOYSA-N
MW397.65 g/mol
LogP6.45
Rot. Bonds2

About 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

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 (PubChem CID 91576966) has the molecular formula C26H43N3 and a molecular weight of 397.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID91576966
Molecular FormulaC26H43N3
Molecular Weight397.65 g/mol
Exact Mass397.35
IUPAC Name1-(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
SMILESCC.CC.CC.CN(C)CC1=Cn2c3c(c4ccccc42)CCN2CCCC1C32
InChIInChI=1S/C20H25N3.3C2H6/c1-21(2)12-14-13-23-18-8-4-3-6-16(18)17-9-11-22-10-5-7-15(14)19(22)20(17)23;3*1-2/h3-4,6,8,13,15,19H,5,7,9-12H2,1-2H3;3*1-2H3
InChIKeyHOEOSLWJEJTNHL-UHFFFAOYSA-N
XLogP6.45
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.65
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(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
1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene
CID 13187005
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
(12-phenyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-1-yl)methanol
CID 70395093
(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
(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
(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
ethyl 1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 14701580
(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559073
(15S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559074

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CN(C)CC1=Cn2c3c(c4ccccc42)CCN2CCCC1C32.
What is the InChIKey of 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?
The InChIKey is HOEOSLWJEJTNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3.3C2H6/c1-21(2)12-14-13-23-18-8-4-3-6-16(18)17-9-11-22-10-5-7-15(14)19(22)20(17)23;3*1-2/h3-4,6,8,13,15,19H,5,7,9-12H2,1-2H3;3*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 397.65 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91576966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).