(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

C28H35N3O — CID 67481860

About (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 67481860) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 67481860
• Molecular Formula: C28H35N3O
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.28
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(Nc3cccc4cccnc34)CC[C@@H]12
• InChI: InChI=1S/C28H35N3O/c1-27-15-13-21-19(9-12-24-28(21,2)16-14-25(32)31(24)3)20(27)10-11-23(27)30-22-8-4-6-18-7-5-17-29-26(18)22/h4-8,14,16-17,19-21,23-24,30H,9-13,15H2,1-3H3/t19-,20-,21+,23?,24?,27-,28+/m0/s1
• InChIKey: BSHLKHOBGLSFQP-TVFXESAHSA-N
• XLogP: 5.65
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 67481860) is (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-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 (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(Nc3cccc4cccnc34)CC[C@@H]12.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

The InChIKey is BSHLKHOBGLSFQP-TVFXESAHSA-N. The full InChI is InChI=1S/C28H35N3O/c1-27-15-13-21-19(9-12-24-28(21,2)16-14-25(32)31(24)3)20(27)10-11-23(27)30-22-8-4-6-18-7-5-17-29-26(18)22/h4-8,14,16-17,19-21,23-24,30H,9-13,15H2,1-3H3/t19-,20-,21+,23?,24?,27-,28+/m0/s1.

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

(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 429.61 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-(quinolin-8-ylamino)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67481860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).