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

C22H35IN2O — CID 70146739

About (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-8-iodo-6,9a,11a-trimethyl-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)-8-iodo-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 70146739) has the molecular formula C22H35IN2O and a molecular weight of 470.44 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-8-iodo-6,9a,11a-trimethyl-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)-8-iodo-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 70146739
• Molecular Formula: C22H35IN2O
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.18
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-8-iodo-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CN1C(=O)C(I)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC3CC3)CC[C@@H]12
• InChI: InChI=1S/C22H35IN2O/c1-21-11-10-16-14(15(21)7-8-18(21)24-13-4-5-13)6-9-19-22(16,2)12-17(23)20(26)25(19)3/h13-19,24H,4-12H2,1-3H3/t14-,15-,16+,17?,18?,19?,21-,22+/m0/s1
• InChIKey: PMWPIHHMCXCTGS-GTWIUNSCSA-N
• XLogP: 4.38
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-8-iodo-6,9a,11a-trimethyl-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)-8-iodo-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 70146739) is (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-8-iodo-6,9a,11a-trimethyl-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)-8-iodo-6,9a,11a-trimethyl-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)-8-iodo-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)C(I)C[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)-8-iodo-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The InChIKey is PMWPIHHMCXCTGS-GTWIUNSCSA-N. The full InChI is InChI=1S/C22H35IN2O/c1-21-11-10-16-14(15(21)7-8-18(21)24-13-4-5-13)6-9-19-22(16,2)12-17(23)20(26)25(19)3/h13-19,24H,4-12H2,1-3H3/t14-,15-,16+,17?,18?,19?,21-,22+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-8-iodo-6,9a,11a-trimethyl-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)-8-iodo-6,9a,11a-trimethyl-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 470.44 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-1-(cyclopropylamino)-8-iodo-6,9a,11a-trimethyl-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 70146739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).