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

C28H42N2O — CID 67617789

About (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-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,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-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 67617789) has the molecular formula C28H42N2O and a molecular weight of 422.66 g/mol. Its IUPAC name is (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-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,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-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: 67617789
• Molecular Formula: C28H42N2O
• Molecular Weight: 422.66 g/mol
• Exact Mass: 422.33
• IUPAC Name: (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CCC(Cc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H42N2O/c1-5-19(18-20-8-6-7-17-29-20)22-10-11-23-21-9-12-25-28(3,16-14-26(31)30(25)4)24(21)13-15-27(22,23)2/h6-8,17,19,21-25H,5,9-16,18H2,1-4H3/t19?,21-,22+,23-,24-,25?,27+,28+/m0/s1
• InChIKey: XNQVHHAPLRTLEU-LZKFCABKSA-N
• XLogP: 6.13
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.66
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-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,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 67617789) is (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-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,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-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,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CCC(Cc1ccccn1)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-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 XNQVHHAPLRTLEU-LZKFCABKSA-N. The full InChI is InChI=1S/C28H42N2O/c1-5-19(18-20-8-6-7-17-29-20)22-10-11-23-21-9-12-25-28(3,16-14-26(31)30(25)4)24(21)13-15-27(22,23)2/h6-8,17,19,21-25H,5,9-16,18H2,1-4H3/t19?,21-,22+,23-,24-,25?,27+,28+/m0/s1.

What are the key properties of (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-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,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-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 422.66 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyridin-2-ylbutan-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 67617789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).