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

C27H39N3O — CID 67618649

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

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 67618649) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 67618649
• Molecular Formula: C27H39N3O
• Molecular Weight: 421.63 g/mol
• Exact Mass: 421.31
• IUPAC Name: (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CCC(Cc1ncccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H39N3O/c1-5-18(17-24-28-15-6-16-29-24)20-8-9-21-19-7-10-23-27(3,14-12-25(31)30(23)4)22(19)11-13-26(20,21)2/h6,12,14-16,18-23H,5,7-11,13,17H2,1-4H3/t18?,19-,20+,21-,22-,23+,26+,27+/m0/s1
• InChIKey: GWRXEXAJNDZXOR-OJSHPYCISA-N
• XLogP: 5.30
• TPSA: 46.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 67618649) is (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-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-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CCC(Cc1ncccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[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-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

The InChIKey is GWRXEXAJNDZXOR-OJSHPYCISA-N. The full InChI is InChI=1S/C27H39N3O/c1-5-18(17-24-28-15-6-16-29-24)20-8-9-21-19-7-10-23-27(3,14-12-25(31)30(23)4)22(19)11-13-26(20,21)2/h6,12,14-16,18-23H,5,7-11,13,17H2,1-4H3/t18?,19-,20+,21-,22-,23+,26+,27+/m0/s1.

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

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 421.63 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67618649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).