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-decylbenzamide

C36H55ClN2O2 — CID 44597959

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-decylbenzamide
SMILESCCCCCCCCCCN(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/C36H55ClN2O2/c1-5-6-7-8-9-10-11-14-25-39(34(41)27-15-12-13-16-30(27)37)32-20-18-28-26-17-19-31-35(2,24-22-33(40)38(31)4)29(26)21-23-36(28,32)3/h12-13,15-16,26,28-29,31-32H,5-11,14,17-25H2,1-4H3/t26-,28-,29-,31+,32-,35+,36-/m0/s1
InChIKeyUYKZSYCQCCZPFO-AEYDSGEYSA-N
MW583.30 g/mol
LogP9.15
Rot. Bonds11

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-decylbenzamide

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-decylbenzamide (PubChem CID 44597959) has the molecular formula C36H55ClN2O2 and a molecular weight of 583.30 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-decylbenzamide.

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-decylbenzamide
PubChem CID44597959
Molecular FormulaC36H55ClN2O2
Molecular Weight583.30 g/mol
Exact Mass582.40
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-decylbenzamide
SMILESCCCCCCCCCCN(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/C36H55ClN2O2/c1-5-6-7-8-9-10-11-14-25-39(34(41)27-15-12-13-16-30(27)37)32-20-18-28-26-17-19-31-35(2,24-22-33(40)38(31)4)29(26)21-23-36(28,32)3/h12-13,15-16,26,28-29,31-32H,5-11,14,17-25H2,1-4H3/t26-,28-,29-,31+,32-,35+,36-/m0/s1
InChIKeyUYKZSYCQCCZPFO-AEYDSGEYSA-N
XLogP9.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.30
LogP ≤ 59.15
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-decylbenzamide with MolForge

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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-decylbenzamide?
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-decylbenzamide (CID 44597959) 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-decylbenzamide.
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-decylbenzamide?
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-decylbenzamide is CCCCCCCCCCN(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-decylbenzamide?
The InChIKey is UYKZSYCQCCZPFO-AEYDSGEYSA-N. The full InChI is InChI=1S/C36H55ClN2O2/c1-5-6-7-8-9-10-11-14-25-39(34(41)27-15-12-13-16-30(27)37)32-20-18-28-26-17-19-31-35(2,24-22-33(40)38(31)4)29(26)21-23-36(28,32)3/h12-13,15-16,26,28-29,31-32H,5-11,14,17-25H2,1-4H3/t26-,28-,29-,31+,32-,35+,36-/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-decylbenzamide?
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-decylbenzamide has a molecular weight of 583.30 g/mol, XLogP of 9.15, 11 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-decylbenzamide is sourced from PubChem (CID 44597959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).