[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate

C27H44N2O3 — CID 67727051

About [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate

[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate (PubChem CID 67727051) has the molecular formula C27H44N2O3 and a molecular weight of 444.66 g/mol. Its IUPAC name is [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate
• PubChem CID: 67727051
• Molecular Formula: C27H44N2O3
• Molecular Weight: 444.66 g/mol
• Exact Mass: 444.34
• IUPAC Name: [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate
• SMILES: C=CC[C@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)NC(C)(C)C
• InChI: InChI=1S/C27H44N2O3/c1-8-9-17-16-20-18-10-11-21-26(5,15-13-22(30)29(21)7)19(18)12-14-27(20,6)23(17)32-24(31)28-25(2,3)4/h8,17-21,23H,1,9-16H2,2-7H3,(H,28,31)/t17-,18+,19-,20-,21+,23-,26+,27-/m0/s1
• InChIKey: ISLGIFXNDKUROV-STLDGFLZSA-N
• XLogP: 5.55
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.66
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate?

The IUPAC name of [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate (CID 67727051) is [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate.

What is the SMILES notation for [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate?

The canonical SMILES for [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate is C=CC[C@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1OC(=O)NC(C)(C)C.

What is the InChIKey of [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate?

The InChIKey is ISLGIFXNDKUROV-STLDGFLZSA-N. The full InChI is InChI=1S/C27H44N2O3/c1-8-9-17-16-20-18-10-11-21-26(5,15-13-22(30)29(21)7)19(18)12-14-27(20,6)23(17)32-24(31)28-25(2,3)4/h8,17-21,23H,1,9-16H2,2-7H3,(H,28,31)/t17-,18+,19-,20-,21+,23-,26+,27-/m0/s1.

What are the key properties of [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate?

[(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate has a molecular weight of 444.66 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3aS,3bR,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2-prop-2-enyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl] N-tert-butylcarbamate is sourced from PubChem (CID 67727051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).