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

C27H38ClNO — CID 51016294

IUPAC(3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CC(Cc4ccc(Cl)cc4)C[C@H]3C12
InChIInChI=1S/C27H38ClNO/c1-17-13-23-27(3,12-10-24(30)29(23)4)21-9-11-26(2)16-19(15-22(26)25(17)21)14-18-5-7-20(28)8-6-18/h5-8,17,19,21-23,25H,9-16H2,1-4H3/t17?,19?,21-,22-,23+,25?,26+,27+/m0/s1
InChIKeyBENPDWMOYFDCDE-FVEMBWJRSA-N
MW428.06 g/mol
LogP6.61
Rot. Bonds2

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

(3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 51016294) has the molecular formula C27H38ClNO and a molecular weight of 428.06 g/mol. Its IUPAC name is (3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-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,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID51016294
Molecular FormulaC27H38ClNO
Molecular Weight428.06 g/mol
Exact Mass427.26
IUPAC Name(3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CC(Cc4ccc(Cl)cc4)C[C@H]3C12
InChIInChI=1S/C27H38ClNO/c1-17-13-23-27(3,12-10-24(30)29(23)4)21-9-11-26(2)16-19(15-22(26)25(17)21)14-18-5-7-20(28)8-6-18/h5-8,17,19,21-23,25H,9-16H2,1-4H3/t17?,19?,21-,22-,23+,25?,26+,27+/m0/s1
InChIKeyBENPDWMOYFDCDE-FVEMBWJRSA-N
XLogP6.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.06
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-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,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-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,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 51016294) is (3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-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,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-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,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CC1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CC(Cc4ccc(Cl)cc4)C[C@H]3C12.
What is the InChIKey of (3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is BENPDWMOYFDCDE-FVEMBWJRSA-N. The full InChI is InChI=1S/C27H38ClNO/c1-17-13-23-27(3,12-10-24(30)29(23)4)21-9-11-26(2)16-19(15-22(26)25(17)21)14-18-5-7-20(28)8-6-18/h5-8,17,19,21-23,25H,9-16H2,1-4H3/t17?,19?,21-,22-,23+,25?,26+,27+/m0/s1.
What are the key properties of (3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-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 428.06 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9aR,9bS,11aR)-2-[(4-chlorophenyl)methyl]-4,6,9a,11a-tetramethyl-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 51016294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).