(3aS,3bS,9aR,9bR,11aS)-8-bromo-1-(cyclopropylamino)-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

C22H35BrN2O — CID 70147164

IUPAC(3aS,3bS,9aR,9bR,11aS)-8-bromo-1-(cyclopropylamino)-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
SMILESCN1C(=O)C(Br)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC3CC3)CC[C@@H]12
InChIInChI=1S/C22H35BrN2O/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
InChIKeyUADMSMCIFZXALK-GTWIUNSCSA-N
MW423.44 g/mol
LogP4.34
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aS)-8-bromo-1-(cyclopropylamino)-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)-8-bromo-1-(cyclopropylamino)-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 70147164) has the molecular formula C22H35BrN2O and a molecular weight of 423.44 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-8-bromo-1-(cyclopropylamino)-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)-8-bromo-1-(cyclopropylamino)-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 CID70147164
Molecular FormulaC22H35BrN2O
Molecular Weight423.44 g/mol
Exact Mass422.19
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-8-bromo-1-(cyclopropylamino)-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
SMILESCN1C(=O)C(Br)C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC3CC3)CC[C@@H]12
InChIInChI=1S/C22H35BrN2O/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
InChIKeyUADMSMCIFZXALK-GTWIUNSCSA-N
XLogP4.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,3bS,9aR,9bR,11aS)-8-bromo-1-(cyclopropylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-8-bromo-1-(cyclopropylamino)-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)-8-bromo-1-(cyclopropylamino)-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 70147164) is (3aS,3bS,9aR,9bR,11aS)-8-bromo-1-(cyclopropylamino)-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)-8-bromo-1-(cyclopropylamino)-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)-8-bromo-1-(cyclopropylamino)-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(Br)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)-8-bromo-1-(cyclopropylamino)-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 UADMSMCIFZXALK-GTWIUNSCSA-N. The full InChI is InChI=1S/C22H35BrN2O/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)-8-bromo-1-(cyclopropylamino)-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)-8-bromo-1-(cyclopropylamino)-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 423.44 g/mol, XLogP of 4.34, 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)-8-bromo-1-(cyclopropylamino)-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 70147164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).