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

C27H38N2O4 — CID 22862551

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(COCc5cccc([N+](=O)[O-])c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H38N2O4/c1-26-13-11-23-21(8-10-24-27(23,2)14-12-25(30)28(24)3)22(26)9-7-19(26)17-33-16-18-5-4-6-20(15-18)29(31)32/h4-6,15,19,21-24H,7-14,16-17H2,1-3H3/t19?,21-,22-,23-,24+,26+,27+/m0/s1
InChIKeyLMYGWCXYYCWIDR-UXYLUBMBSA-N
MW454.61 g/mol
LogP5.59
Rot. Bonds5

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

(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 22862551) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-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,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID22862551
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(COCc5cccc([N+](=O)[O-])c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H38N2O4/c1-26-13-11-23-21(8-10-24-27(23,2)14-12-25(30)28(24)3)22(26)9-7-19(26)17-33-16-18-5-4-6-20(15-18)29(31)32/h4-6,15,19,21-24H,7-14,16-17H2,1-3H3/t19?,21-,22-,23-,24+,26+,27+/m0/s1
InChIKeyLMYGWCXYYCWIDR-UXYLUBMBSA-N
XLogP5.59
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-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,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-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,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 22862551) is (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-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,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-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,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-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[C@]2(C)[C@H]3CC[C@]4(C)C(COCc5cccc([N+](=O)[O-])c5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is LMYGWCXYYCWIDR-UXYLUBMBSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-26-13-11-23-21(8-10-24-27(23,2)14-12-25(30)28(24)3)22(26)9-7-19(26)17-33-16-18-5-4-6-20(15-18)29(31)32/h4-6,15,19,21-24H,7-14,16-17H2,1-3H3/t19?,21-,22-,23-,24+,26+,27+/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-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 454.61 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-[(3-nitrophenyl)methoxymethyl]-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 22862551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).