N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide

C33H49ClN2O2 — CID 44597958

IUPACN-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide
SMILESCCCCCCCN(C(=O)c1ccccc1Cl)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H49ClN2O2/c1-5-6-7-8-11-22-36(31(38)24-12-9-10-13-27(24)34)29-17-15-25-23-14-16-28-32(2,21-19-30(37)35(28)4)26(23)18-20-33(25,29)3/h9-10,12-13,23,25-26,28-29H,5-8,11,14-22H2,1-4H3/t23-,25-,26-,28+,29-,32+,33-/m0/s1
InChIKeyMWTBORNGWLXTQT-NTSPEOQESA-N
MW541.22 g/mol
LogP7.98
Rot. Bonds8

About N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide

N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide (PubChem CID 44597958) has the molecular formula C33H49ClN2O2 and a molecular weight of 541.22 g/mol. Its IUPAC name is N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide.

Molecular Properties

Compound NameN-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide
PubChem CID44597958
Molecular FormulaC33H49ClN2O2
Molecular Weight541.22 g/mol
Exact Mass540.35
IUPAC NameN-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide
SMILESCCCCCCCN(C(=O)c1ccccc1Cl)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H49ClN2O2/c1-5-6-7-8-11-22-36(31(38)24-12-9-10-13-27(24)34)29-17-15-25-23-14-16-28-32(2,21-19-30(37)35(28)4)26(23)18-20-33(25,29)3/h9-10,12-13,23,25-26,28-29H,5-8,11,14-22H2,1-4H3/t23-,25-,26-,28+,29-,32+,33-/m0/s1
InChIKeyMWTBORNGWLXTQT-NTSPEOQESA-N
XLogP7.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.22
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide 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-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide?
The IUPAC name of N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide (CID 44597958) is N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide.
What is the SMILES notation for N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide?
The canonical SMILES for N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide is CCCCCCCN(C(=O)c1ccccc1Cl)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide?
The InChIKey is MWTBORNGWLXTQT-NTSPEOQESA-N. The full InChI is InChI=1S/C33H49ClN2O2/c1-5-6-7-8-11-22-36(31(38)24-12-9-10-13-27(24)34)29-17-15-25-23-14-16-28-32(2,21-19-30(37)35(28)4)26(23)18-20-33(25,29)3/h9-10,12-13,23,25-26,28-29H,5-8,11,14-22H2,1-4H3/t23-,25-,26-,28+,29-,32+,33-/m0/s1.
What are the key properties of N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide?
N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide has a molecular weight of 541.22 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,3bR,5aR,9aR,9bS,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]-2-chloro-N-heptylbenzamide is sourced from PubChem (CID 44597958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).