3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol

C23H31NO — CID 77405718

IUPAC3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol
SMILESCC12CCC3C(CCC4CC(O)CC43C)C1CC=C2c1cccnc1
InChIInChI=1S/C23H31NO/c1-22-10-9-21-18(6-5-16-12-17(25)13-23(16,21)2)20(22)8-7-19(22)15-4-3-11-24-14-15/h3-4,7,11,14,16-18,20-21,25H,5-6,8-10,12-13H2,1-2H3
InChIKeyXZGMJHSOWUKXSJ-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.09
Rot. Bonds1

About 3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol

3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol (PubChem CID 77405718) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol.

Molecular Properties

Compound Name3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol
PubChem CID77405718
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol
SMILESCC12CCC3C(CCC4CC(O)CC43C)C1CC=C2c1cccnc1
InChIInChI=1S/C23H31NO/c1-22-10-9-21-18(6-5-16-12-17(25)13-23(16,21)2)20(22)8-7-19(22)15-4-3-11-24-14-15/h3-4,7,11,14,16-18,20-21,25H,5-6,8-10,12-13H2,1-2H3
InChIKeyXZGMJHSOWUKXSJ-UHFFFAOYSA-N
XLogP5.09
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol with MolForge

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Related Compounds

(10S,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146157849
3-[(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-2-nitroso-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl]pyridine
CID 123159977
3-[(3S,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
CID 122644566
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 57385658
3-(2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-14-enyl)pyridine
CID 76533728
3-[(2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine
CID 57387680
N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)-N-methylacetamide
CID 76533146
(3aR,3bS,5aS,8aS,8bS)-1,3a,5a-trimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indole
CID 53311671
2,4,10,13-tetramethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77405341
(3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 175670497
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]chromen-7-one
CID 76732019

Frequently Asked Questions

What is the IUPAC name of 3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol?
The IUPAC name of 3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol (CID 77405718) is 3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol.
What is the SMILES notation for 3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol?
The canonical SMILES for 3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol is CC12CCC3C(CCC4CC(O)CC43C)C1CC=C2c1cccnc1.
What is the InChIKey of 3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol?
The InChIKey is XZGMJHSOWUKXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-22-10-9-21-18(6-5-16-12-17(25)13-23(16,21)2)20(22)8-7-19(22)15-4-3-11-24-14-15/h3-4,7,11,14,16-18,20-21,25H,5-6,8-10,12-13H2,1-2H3.
What are the key properties of 3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol?
3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol has a molecular weight of 337.51 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5a-dimethyl-6-pyridin-3-yl-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-2-ol is sourced from PubChem (CID 77405718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).