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-dodecylbenzamide

C38H59ClN2O2 — CID 44596343

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-dodecylbenzamide
SMILESCCCCCCCCCCCCN(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/C38H59ClN2O2/c1-5-6-7-8-9-10-11-12-13-16-27-41(36(43)29-17-14-15-18-32(29)39)34-22-20-30-28-19-21-33-37(2,26-24-35(42)40(33)4)31(28)23-25-38(30,34)3/h14-15,17-18,28,30-31,33-34H,5-13,16,19-27H2,1-4H3/t28-,30-,31-,33+,34-,37+,38-/m0/s1
InChIKeyKVHADSQDQZWZKL-LSMBJXGISA-N
MW611.36 g/mol
LogP9.94
Rot. Bonds13

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-dodecylbenzamide

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-dodecylbenzamide (PubChem CID 44596343) has the molecular formula C38H59ClN2O2 and a molecular weight of 611.36 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-dodecylbenzamide.

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-dodecylbenzamide
PubChem CID44596343
Molecular FormulaC38H59ClN2O2
Molecular Weight611.36 g/mol
Exact Mass610.43
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-dodecylbenzamide
SMILESCCCCCCCCCCCCN(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/C38H59ClN2O2/c1-5-6-7-8-9-10-11-12-13-16-27-41(36(43)29-17-14-15-18-32(29)39)34-22-20-30-28-19-21-33-37(2,26-24-35(42)40(33)4)31(28)23-25-38(30,34)3/h14-15,17-18,28,30-31,33-34H,5-13,16,19-27H2,1-4H3/t28-,30-,31-,33+,34-,37+,38-/m0/s1
InChIKeyKVHADSQDQZWZKL-LSMBJXGISA-N
XLogP9.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.36
LogP ≤ 59.94
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-dodecylbenzamide 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-dodecylbenzamide?
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-dodecylbenzamide (CID 44596343) 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-dodecylbenzamide.
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-dodecylbenzamide?
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-dodecylbenzamide is CCCCCCCCCCCCN(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-dodecylbenzamide?
The InChIKey is KVHADSQDQZWZKL-LSMBJXGISA-N. The full InChI is InChI=1S/C38H59ClN2O2/c1-5-6-7-8-9-10-11-12-13-16-27-41(36(43)29-17-14-15-18-32(29)39)34-22-20-30-28-19-21-33-37(2,26-24-35(42)40(33)4)31(28)23-25-38(30,34)3/h14-15,17-18,28,30-31,33-34H,5-13,16,19-27H2,1-4H3/t28-,30-,31-,33+,34-,37+,38-/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-dodecylbenzamide?
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-dodecylbenzamide has a molecular weight of 611.36 g/mol, XLogP of 9.94, 13 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-dodecylbenzamide is sourced from PubChem (CID 44596343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).