(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C26H36N2O — CID 67618253

IUPAC(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C=Cc5cccnc5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H36N2O/c1-25-14-12-22-20(9-11-23-26(22,2)15-13-24(29)28(23)3)21(25)10-8-19(25)7-6-18-5-4-16-27-17-18/h4-7,16-17,19-23H,8-15H2,1-3H3/t19-,20-,21-,22-,23+,25+,26+/m0/s1
InChIKeyJXUKLURFEQDKJI-XJVTYYJCSA-N
MW392.59 g/mol
LogP5.57
Rot. Bonds2

About (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 67618253) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID67618253
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C=Cc5cccnc5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C26H36N2O/c1-25-14-12-22-20(9-11-23-26(22,2)15-13-24(29)28(23)3)21(25)10-8-19(25)7-6-18-5-4-16-27-17-18/h4-7,16-17,19-23H,8-15H2,1-3H3/t19-,20-,21-,22-,23+,25+,26+/m0/s1
InChIKeyJXUKLURFEQDKJI-XJVTYYJCSA-N
XLogP5.57
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 67618253) is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C=Cc5cccnc5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is JXUKLURFEQDKJI-XJVTYYJCSA-N. The full InChI is InChI=1S/C26H36N2O/c1-25-14-12-22-20(9-11-23-26(22,2)15-13-24(29)28(23)3)21(25)10-8-19(25)7-6-18-5-4-16-27-17-18/h4-7,16-17,19-23H,8-15H2,1-3H3/t19-,20-,21-,22-,23+,25+,26+/m0/s1.
What are the key properties of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 392.59 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-pyridin-3-ylethenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67618253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).