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

C32H41NO2 — CID 70226369

IUPAC(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(-c5ccccc5)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C32H41NO2/c1-21-18-28-32(3,17-15-29(34)33(28)4)26-14-16-31(2)20-25(19-27(31)30(21)26)35-24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-13,21,25-28,30H,14-20H2,1-4H3/t21?,25?,26-,27+,28?,30-,31-,32-/m1/s1
InChIKeyYRCIBMWRIOPPNV-SKWRTCAVSA-N
MW471.69 g/mol
LogP7.21
Rot. Bonds3

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

(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 70226369) has the molecular formula C32H41NO2 and a molecular weight of 471.69 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-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(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID70226369
Molecular FormulaC32H41NO2
Molecular Weight471.69 g/mol
Exact Mass471.31
IUPAC Name(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(-c5ccccc5)cc4)C[C@H]3[C@H]12
InChIInChI=1S/C32H41NO2/c1-21-18-28-32(3,17-15-29(34)33(28)4)26-14-16-31(2)20-25(19-27(31)30(21)26)35-24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-13,21,25-28,30H,14-20H2,1-4H3/t21?,25?,26-,27+,28?,30-,31-,32-/m1/s1
InChIKeyYRCIBMWRIOPPNV-SKWRTCAVSA-N
XLogP7.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-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 (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-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 (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 70226369) is (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-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 (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-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 (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CC1CC2N(C)C(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)CC(Oc4ccc(-c5ccccc5)cc4)C[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is YRCIBMWRIOPPNV-SKWRTCAVSA-N. The full InChI is InChI=1S/C32H41NO2/c1-21-18-28-32(3,17-15-29(34)33(28)4)26-14-16-31(2)20-25(19-27(31)30(21)26)35-24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-13,21,25-28,30H,14-20H2,1-4H3/t21?,25?,26-,27+,28?,30-,31-,32-/m1/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-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 471.69 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aR)-4,6,9a,11a-tetramethyl-2-(4-phenylphenoxy)-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 70226369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).