(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C27H45NO2 — CID 22862509

About (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 22862509) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 22862509
• Molecular Formula: C27H45NO2
• Molecular Weight: 415.66 g/mol
• Exact Mass: 415.35
• IUPAC Name: (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: C=CCOCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H45NO2/c1-6-17-30-18-7-8-19(2)21-10-11-22-20-9-12-24-27(4,16-14-25(29)28(24)5)23(20)13-15-26(21,22)3/h6,19-24H,1,7-18H2,2-5H3/t19-,20+,21-,22+,23+,24-,26-,27-/m1/s1
• InChIKey: ZJQUIXUIQZHBFM-GRFPRMRASA-N
• XLogP: 6.08
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 22862509) is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is C=CCOCCC[C@@H](C)[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 (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The InChIKey is ZJQUIXUIQZHBFM-GRFPRMRASA-N. The full InChI is InChI=1S/C27H45NO2/c1-6-17-30-18-7-8-19(2)21-10-11-22-20-9-12-24-27(4,16-14-25(29)28(24)5)23(20)13-15-26(21,22)3/h6,19-24H,1,7-18H2,2-5H3/t19-,20+,21-,22+,23+,24-,26-,27-/m1/s1.

What are the key properties of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 415.66 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 22862509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).