N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide

C28H37N3O2 — CID 57102547

IUPACN-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(CNC(=O)c3cccc(C#N)c3)CC[C@@H]12
InChIInChI=1S/C28H37N3O2/c1-27-13-11-23-21(8-10-24-28(23,2)14-12-25(32)31(24)3)22(27)9-7-20(27)17-30-26(33)19-6-4-5-18(15-19)16-29/h4-6,15,20-24H,7-14,17H2,1-3H3,(H,30,33)/t20?,21-,22-,23+,24?,27+,28+/m0/s1
InChIKeyLYUXDTNELAGIIZ-BXJWDEDLSA-N
MW447.62 g/mol
LogP4.77
Rot. Bonds3

About N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide

N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide (PubChem CID 57102547) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide
PubChem CID57102547
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC NameN-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(CNC(=O)c3cccc(C#N)c3)CC[C@@H]12
InChIInChI=1S/C28H37N3O2/c1-27-13-11-23-21(8-10-24-28(23,2)14-12-25(32)31(24)3)22(27)9-7-20(27)17-30-26(33)19-6-4-5-18(15-19)16-29/h4-6,15,20-24H,7-14,17H2,1-3H3,(H,30,33)/t20?,21-,22-,23+,24?,27+,28+/m0/s1
InChIKeyLYUXDTNELAGIIZ-BXJWDEDLSA-N
XLogP4.77
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide?
The IUPAC name of N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide (CID 57102547) is N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide.
What is the SMILES notation for N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide?
The canonical SMILES for N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide is CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(CNC(=O)c3cccc(C#N)c3)CC[C@@H]12.
What is the InChIKey of N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide?
The InChIKey is LYUXDTNELAGIIZ-BXJWDEDLSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-27-13-11-23-21(8-10-24-28(23,2)14-12-25(32)31(24)3)22(27)9-7-20(27)17-30-26(33)19-6-4-5-18(15-19)16-29/h4-6,15,20-24H,7-14,17H2,1-3H3,(H,30,33)/t20?,21-,22-,23+,24?,27+,28+/m0/s1.
What are the key properties of N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide?
N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide has a molecular weight of 447.62 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]methyl]-3-cyanobenzamide is sourced from PubChem (CID 57102547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).