7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide

C30H46N2O2S — CID 67675427

IUPAC7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(CCCCCCC(=O)Nc3cccs3)CC[C@@H]12
InChIInChI=1S/C30H46N2O2S/c1-29-18-16-24-22(13-15-25-30(24,2)19-17-28(34)32(25)3)23(29)14-12-21(29)9-6-4-5-7-10-26(33)31-27-11-8-20-35-27/h8,11,20-25H,4-7,9-10,12-19H2,1-3H3,(H,31,33)/t21?,22-,23-,24+,25?,29+,30+/m0/s1
InChIKeyGDWYPXTWTJAEDD-IOCVCPCQSA-N
MW498.78 g/mol
LogP7.51
Rot. Bonds8

About 7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide

7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide (PubChem CID 67675427) has the molecular formula C30H46N2O2S and a molecular weight of 498.78 g/mol. Its IUPAC name is 7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide.

Molecular Properties

Compound Name7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide
PubChem CID67675427
Molecular FormulaC30H46N2O2S
Molecular Weight498.78 g/mol
Exact Mass498.33
IUPAC Name7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(CCCCCCC(=O)Nc3cccs3)CC[C@@H]12
InChIInChI=1S/C30H46N2O2S/c1-29-18-16-24-22(13-15-25-30(24,2)19-17-28(34)32(25)3)23(29)14-12-21(29)9-6-4-5-7-10-26(33)31-27-11-8-20-35-27/h8,11,20-25H,4-7,9-10,12-19H2,1-3H3,(H,31,33)/t21?,22-,23-,24+,25?,29+,30+/m0/s1
InChIKeyGDWYPXTWTJAEDD-IOCVCPCQSA-N
XLogP7.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide?
The IUPAC name of 7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide (CID 67675427) is 7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide.
What is the SMILES notation for 7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide?
The canonical SMILES for 7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide is CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(CCCCCCC(=O)Nc3cccs3)CC[C@@H]12.
What is the InChIKey of 7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide?
The InChIKey is GDWYPXTWTJAEDD-IOCVCPCQSA-N. The full InChI is InChI=1S/C30H46N2O2S/c1-29-18-16-24-22(13-15-25-30(24,2)19-17-28(34)32(25)3)23(29)14-12-21(29)9-6-4-5-7-10-26(33)31-27-11-8-20-35-27/h8,11,20-25H,4-7,9-10,12-19H2,1-3H3,(H,31,33)/t21?,22-,23-,24+,25?,29+,30+/m0/s1.
What are the key properties of 7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide?
7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide has a molecular weight of 498.78 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,3bS,9aR,9bR,11aR)-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]-N-thiophen-2-ylheptanamide is sourced from PubChem (CID 67675427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).