(3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C29H36N2O2 — CID 56996460

IUPAC(3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCC1CC2NC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(-n5cccc5)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C29H36N2O2/c1-19-16-25-29(3,13-11-26(32)30-25)23-10-12-28(2)18-22(17-24(28)27(19)23)33-21-8-6-20(7-9-21)31-14-4-5-15-31/h4-9,11,13-15,19,22-25,27H,10,12,16-18H2,1-3H3,(H,30,32)/t19?,22?,23-,24+,25?,27-,28-,29-/m1/s1
InChIKeyWHBMYUDEENRWPM-AUQIEGRXSA-N
MW444.62 g/mol
LogP5.77
Rot. Bonds3

About (3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 56996460) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID56996460
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name(3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCC1CC2NC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(-n5cccc5)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C29H36N2O2/c1-19-16-25-29(3,13-11-26(32)30-25)23-10-12-28(2)18-22(17-24(28)27(19)23)33-21-8-6-20(7-9-21)31-14-4-5-15-31/h4-9,11,13-15,19,22-25,27H,10,12,16-18H2,1-3H3,(H,30,32)/t19?,22?,23-,24+,25?,27-,28-,29-/m1/s1
InChIKeyWHBMYUDEENRWPM-AUQIEGRXSA-N
XLogP5.77
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 56996460) is (3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CC1CC2NC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(-n5cccc5)cc4)C[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is WHBMYUDEENRWPM-AUQIEGRXSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-19-16-25-29(3,13-11-26(32)30-25)23-10-12-28(2)18-22(17-24(28)27(19)23)33-21-8-6-20(7-9-21)31-14-4-5-15-31/h4-9,11,13-15,19,22-25,27H,10,12,16-18H2,1-3H3,(H,30,32)/t19?,22?,23-,24+,25?,27-,28-,29-/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 444.62 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aR)-4,9a,11a-trimethyl-2-(4-pyrrol-1-ylphenoxy)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 56996460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).