(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline

C26H43N — CID 91468143

IUPAC(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=NCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43N/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24-26(5,15-7-17-27-24)23(20)14-16-25(21,22)4/h8,19-23H,6-7,9-17H2,1-5H3/t19-,20+,21-,22+,23+,25-,26-/m1/s1
InChIKeyYPEIOSGFPYERSK-CEYJMKJVSA-N
MW369.64 g/mol
LogP7.46
Rot. Bonds4

About (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline

(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline (PubChem CID 91468143) has the molecular formula C26H43N and a molecular weight of 369.64 g/mol. Its IUPAC name is (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline.

Molecular Properties

Compound Name(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline
PubChem CID91468143
Molecular FormulaC26H43N
Molecular Weight369.64 g/mol
Exact Mass369.34
IUPAC Name(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=NCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43N/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24-26(5,15-7-17-27-24)23(20)14-16-25(21,22)4/h8,19-23H,6-7,9-17H2,1-5H3/t19-,20+,21-,22+,23+,25-,26-/m1/s1
InChIKeyYPEIOSGFPYERSK-CEYJMKJVSA-N
XLogP7.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.64
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline with MolForge

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Related Compounds

(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91739043
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 13083456
(3S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6432322
(3R,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965236
3,4,4,10,13-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 147667311
(2S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 67594654
(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 174771075
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 22794580
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,8,15-trimethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 134906962
(8S,9S,10R,13R,14S,17R)-2-hydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 20739529
(3R,6S,7R,10R,13R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 163071212
(8S,9S,10R,13R,14S,17R)-17-[(Z,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67593920

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?
The IUPAC name of (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline (CID 91468143) is (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline.
What is the SMILES notation for (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?
The canonical SMILES for (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline is CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=NCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?
The InChIKey is YPEIOSGFPYERSK-CEYJMKJVSA-N. The full InChI is InChI=1S/C26H43N/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24-26(5,15-7-17-27-24)23(20)14-16-25(21,22)4/h8,19-23H,6-7,9-17H2,1-5H3/t19-,20+,21-,22+,23+,25-,26-/m1/s1.
What are the key properties of (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline?
(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline has a molecular weight of 369.64 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline is sourced from PubChem (CID 91468143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).