(3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C29H41N3O2 — CID 57248361

IUPAC(3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCCNc1ccc(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cc1NCC
InChIInChI=1S/C29H41N3O2/c1-5-30-23-11-7-18(17-24(23)31-6-2)27(34)22-10-9-20-19-8-12-25-29(4,16-14-26(33)32-25)21(19)13-15-28(20,22)3/h7,11,14,16-17,19-22,25,30-31H,5-6,8-10,12-13,15H2,1-4H3,(H,32,33)/t19-,20-,21+,22?,25?,28-,29+/m0/s1
InChIKeyUTDKCELOXKLNJX-SHYGRMQBSA-N
MW463.67 g/mol
LogP5.65
Rot. Bonds6

About (3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 57248361) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-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,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID57248361
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCCNc1ccc(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cc1NCC
InChIInChI=1S/C29H41N3O2/c1-5-30-23-11-7-18(17-24(23)31-6-2)27(34)22-10-9-20-19-8-12-25-29(4,16-14-26(33)32-25)21(19)13-15-28(20,22)3/h7,11,14,16-17,19-22,25,30-31H,5-6,8-10,12-13,15H2,1-4H3,(H,32,33)/t19-,20-,21+,22?,25?,28-,29+/m0/s1
InChIKeyUTDKCELOXKLNJX-SHYGRMQBSA-N
XLogP5.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-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,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-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,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 57248361) is (3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-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,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-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,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CCNc1ccc(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cc1NCC.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is UTDKCELOXKLNJX-SHYGRMQBSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-5-30-23-11-7-18(17-24(23)31-6-2)27(34)22-10-9-20-19-8-12-25-29(4,16-14-26(33)32-25)21(19)13-15-28(20,22)3/h7,11,14,16-17,19-22,25,30-31H,5-6,8-10,12-13,15H2,1-4H3,(H,32,33)/t19-,20-,21+,22?,25?,28-,29+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 463.67 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57248361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).