(3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide

C27H43N3O4 — CID 22862492

IUPAC(3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide
SMILESCC(C)NC(=O)N(C(=O)C1C2(CO2)C(=O)N[C@@H]2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]12C)C(C)C
InChIInChI=1S/C27H43N3O4/c1-15(2)28-24(33)30(16(3)4)22(31)21-26(6)19-11-13-25(5)12-7-8-18(25)17(19)9-10-20(26)29-23(32)27(21)14-34-27/h15-21H,7-14H2,1-6H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21?,25-,26+,27?/m0/s1
InChIKeyNPZDJRPIYCDWFO-GECAGELASA-N
MW473.66 g/mol
LogP3.86
Rot. Bonds3

About (3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide

(3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide (PubChem CID 22862492) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide
PubChem CID22862492
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Name(3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide
SMILESCC(C)NC(=O)N(C(=O)C1C2(CO2)C(=O)N[C@@H]2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]12C)C(C)C
InChIInChI=1S/C27H43N3O4/c1-15(2)28-24(33)30(16(3)4)22(31)21-26(6)19-11-13-25(5)12-7-8-18(25)17(19)9-10-20(26)29-23(32)27(21)14-34-27/h15-21H,7-14H2,1-6H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21?,25-,26+,27?/m0/s1
InChIKeyNPZDJRPIYCDWFO-GECAGELASA-N
XLogP3.86
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide?
The IUPAC name of (3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide (CID 22862492) is (3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide.
What is the SMILES notation for (3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide?
The canonical SMILES for (3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide is CC(C)NC(=O)N(C(=O)C1C2(CO2)C(=O)N[C@@H]2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]12C)C(C)C.
What is the InChIKey of (3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide?
The InChIKey is NPZDJRPIYCDWFO-GECAGELASA-N. The full InChI is InChI=1S/C27H43N3O4/c1-15(2)28-24(33)30(16(3)4)22(31)21-26(6)19-11-13-25(5)12-7-8-18(25)17(19)9-10-20(26)29-23(32)27(21)14-34-27/h15-21H,7-14H2,1-6H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21?,25-,26+,27?/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide?
(3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide has a molecular weight of 473.66 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide is sourced from PubChem (CID 22862492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).