(3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline

C21H35N — CID 66709440

IUPAC(3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline
SMILESC=CCC1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)N1
InChIInChI=1S/C21H35N/c1-4-6-15-10-14-21(3)18-11-13-20(2)12-5-7-17(20)16(18)8-9-19(21)22-15/h4,15-19,22H,1,5-14H2,2-3H3/t15?,16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyKBTQGHOFEKPILA-NHDHGNFDSA-N
MW301.52 g/mol
LogP5.32
Rot. Bonds2

About (3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline

(3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline (PubChem CID 66709440) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is (3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline.

Molecular Properties

Compound Name(3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline
PubChem CID66709440
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name(3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline
SMILESC=CCC1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)N1
InChIInChI=1S/C21H35N/c1-4-6-15-10-14-21(3)18-11-13-20(2)12-5-7-17(20)16(18)8-9-19(21)22-15/h4,15-19,22H,1,5-14H2,2-3H3/t15?,16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyKBTQGHOFEKPILA-NHDHGNFDSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline?
The IUPAC name of (3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline (CID 66709440) is (3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline.
What is the SMILES notation for (3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline?
The canonical SMILES for (3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline is C=CCC1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)N1.
What is the InChIKey of (3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline?
The InChIKey is KBTQGHOFEKPILA-NHDHGNFDSA-N. The full InChI is InChI=1S/C21H35N/c1-4-6-15-10-14-21(3)18-11-13-20(2)12-5-7-17(20)16(18)8-9-19(21)22-15/h4,15-19,22H,1,5-14H2,2-3H3/t15?,16-,17-,18-,19-,20-,21+/m0/s1.
What are the key properties of (3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline?
(3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline has a molecular weight of 301.52 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-prop-2-enyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline is sourced from PubChem (CID 66709440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).