2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol

C21H32N2O — CID 4249531

IUPAC2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol
SMILESCC12CCC3=NCCN3C1=CCC1C2CCC2(C)C1CCC2(C)O
InChIInChI=1S/C21H32N2O/c1-19-9-8-18-22-12-13-23(18)17(19)5-4-14-15(19)6-10-20(2)16(14)7-11-21(20,3)24/h5,14-16,24H,4,6-13H2,1-3H3
InChIKeyIYTWAYCUKKPIHQ-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.98
Rot. Bonds

About 2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol

2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol (PubChem CID 4249531) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol.

Molecular Properties

Compound Name2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol
PubChem CID4249531
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol
SMILESCC12CCC3=NCCN3C1=CCC1C2CCC2(C)C1CCC2(C)O
InChIInChI=1S/C21H32N2O/c1-19-9-8-18-22-12-13-23(18)17(19)5-4-14-15(19)6-10-20(2)16(14)7-11-21(20,3)24/h5,14-16,24H,4,6-13H2,1-3H3
InChIKeyIYTWAYCUKKPIHQ-UHFFFAOYSA-N
XLogP3.98
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol with MolForge

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Related Compounds

(1S,3aS,3bS,9aR,9bR,11aS)-6-[2-(dimethylamino)ethyl]-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 6713706
(1R,2S,5R,6R,9R,10R,19R)-1,5,6-trimethyl-14,18-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-6-ol
CID 98575050
(17S)-17-hydroxy-4,4,10,13,17-pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 117066143
2,9,9,17,18-pentamethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,10-trien-17-ol
CID 4108831
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70602264
(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-4,4,10,13,17-pentamethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 70524641
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-4,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70605480
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(8R,9S,10R,13S,14S,17S)-17-hydroxy-2,4-bis(hydroxyimino)-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 131877629
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
(1R,3S,8R,9S,10R,13S,14S,17S)-1,10,13,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70583854

Frequently Asked Questions

What is the IUPAC name of 2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol?
The IUPAC name of 2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol (CID 4249531) is 2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol.
What is the SMILES notation for 2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol?
The canonical SMILES for 2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol is CC12CCC3=NCCN3C1=CCC1C2CCC2(C)C1CCC2(C)O.
What is the InChIKey of 2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol?
The InChIKey is IYTWAYCUKKPIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-19-9-8-18-22-12-13-23(18)17(19)5-4-14-15(19)6-10-20(2)16(14)7-11-21(20,3)24/h5,14-16,24H,4,6-13H2,1-3H3.
What are the key properties of 2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol?
2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol has a molecular weight of 328.50 g/mol, XLogP of 3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol is sourced from PubChem (CID 4249531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).