2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol

C19H26N2O — CID 162401005

IUPAC2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol
SMILESOCC[C@H]1C[C@H]2Nc3ccccc3[C@]23CCN2CCC[C@H]1[C@@H]23
InChIInChI=1S/C19H26N2O/c22-11-7-13-12-17-19(15-5-1-2-6-16(15)20-17)8-10-21-9-3-4-14(13)18(19)21/h1-2,5-6,13-14,17-18,20,22H,3-4,7-12H2/t13-,14+,17+,18+,19+/m0/s1
InChIKeySNCLSDLWYOJFSW-RMIBSVFLSA-N
MW298.43 g/mol
LogP2.61
Rot. Bonds2

About 2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol

2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol (PubChem CID 162401005) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol
PubChem CID162401005
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol
SMILESOCC[C@H]1C[C@H]2Nc3ccccc3[C@]23CCN2CCC[C@H]1[C@@H]23
InChIInChI=1S/C19H26N2O/c22-11-7-13-12-17-19(15-5-1-2-6-16(15)20-17)8-10-21-9-3-4-14(13)18(19)21/h1-2,5-6,13-14,17-18,20,22H,3-4,7-12H2/t13-,14+,17+,18+,19+/m0/s1
InChIKeySNCLSDLWYOJFSW-RMIBSVFLSA-N
XLogP2.61
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol with MolForge

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Related Compounds

(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
CID 139050168
(1S,9S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
CID 10085201
(1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 101286225
[(1R,9S,10R,11R,12R,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 162843040
(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 11870894
(1S,9S,11S,17S)-12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 22213551
2-[(1R,2S,4R,5R,10R)-5-ethyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11,13,15-trien-4-yl]ethanol
CID 101457588
(1R,12R,13S,14S,19S,21S)-14-(2-hydroxyethyl)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
CID 162843514
methyl (1R,9R,12R,19S)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-13-carboxylate
CID 173447867
methyl (1S,9S,10S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 10427389
(1S,9S,10S,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900305
(1S,9R,10R,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900299

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol?
The IUPAC name of 2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol (CID 162401005) is 2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol.
What is the SMILES notation for 2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol?
The canonical SMILES for 2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol is OCC[C@H]1C[C@H]2Nc3ccccc3[C@]23CCN2CCC[C@H]1[C@@H]23.
What is the InChIKey of 2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol?
The InChIKey is SNCLSDLWYOJFSW-RMIBSVFLSA-N. The full InChI is InChI=1S/C19H26N2O/c22-11-7-13-12-17-19(15-5-1-2-6-16(15)20-17)8-10-21-9-3-4-14(13)18(19)21/h1-2,5-6,13-14,17-18,20,22H,3-4,7-12H2/t13-,14+,17+,18+,19+/m0/s1.
What are the key properties of 2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol?
2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol has a molecular weight of 298.43 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9R,11R,12R,19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-11-yl]ethanol is sourced from PubChem (CID 162401005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).