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

C28H40N2OS — CID 70146744

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

(3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-6,9a,11a-trimethyl-9-phenylsulfanyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 70146744) has the molecular formula C28H40N2OS and a molecular weight of 452.71 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-6,9a,11a-trimethyl-9-phenylsulfanyl-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: (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-6,9a,11a-trimethyl-9-phenylsulfanyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 70146744
• Molecular Formula: C28H40N2OS
• Molecular Weight: 452.71 g/mol
• Exact Mass: 452.29
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-6,9a,11a-trimethyl-9-phenylsulfanyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CN1C(=O)CC(Sc2ccccc2)[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC3CC3)CC[C@@H]12
• InChI: InChI=1S/C28H40N2OS/c1-27-16-15-22-20(21(27)12-13-23(27)29-18-9-10-18)11-14-24-28(22,2)25(17-26(31)30(24)3)32-19-7-5-4-6-8-19/h4-8,18,20-25,29H,9-17H2,1-3H3/t20-,21-,22+,23?,24?,25?,27-,28+/m0/s1
• InChIKey: PQHUUPCLVRRWRI-CBCAUGJCSA-N
• XLogP: 5.74
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.71
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-6,9a,11a-trimethyl-9-phenylsulfanyl-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 (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-6,9a,11a-trimethyl-9-phenylsulfanyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 70146744) is (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-6,9a,11a-trimethyl-9-phenylsulfanyl-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 (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-6,9a,11a-trimethyl-9-phenylsulfanyl-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 (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-6,9a,11a-trimethyl-9-phenylsulfanyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)CC(Sc2ccccc2)[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC3CC3)CC[C@@H]12.

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

The InChIKey is PQHUUPCLVRRWRI-CBCAUGJCSA-N. The full InChI is InChI=1S/C28H40N2OS/c1-27-16-15-22-20(21(27)12-13-23(27)29-18-9-10-18)11-14-24-28(22,2)25(17-26(31)30(24)3)32-19-7-5-4-6-8-19/h4-8,18,20-25,29H,9-17H2,1-3H3/t20-,21-,22+,23?,24?,25?,27-,28+/m0/s1.

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

(3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-6,9a,11a-trimethyl-9-phenylsulfanyl-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 452.71 g/mol, XLogP of 5.74, 4 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)-1-(cyclopropylamino)-6,9a,11a-trimethyl-9-phenylsulfanyl-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 70146744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).