(1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

C32H36N2O3 — CID 163092559

IUPAC(1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCC(Nc1ccc(Oc2ccc(NC(C)=C3C(=O)C[C@H]4[C@H]3C4(C)C)cc2)cc1)=C1C(=O)C[C@H]2[C@H]1C2(C)C
InChIInChI=1S/C32H36N2O3/c1-17(27-25(35)15-23-29(27)31(23,3)4)33-19-7-11-21(12-8-19)37-22-13-9-20(10-14-22)34-18(2)28-26(36)16-24-30(28)32(24,5)6/h7-14,23-24,29-30,33-34H,15-16H2,1-6H3/t23-,24-,29+,30+/m0/s1
InChIKeyGSPOOWCSWCUDEK-BAAZAXTHSA-N
MW496.65 g/mol
LogP7.34
Rot. Bonds6

About (1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

(1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (PubChem CID 163092559) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is (1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
PubChem CID163092559
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name(1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCC(Nc1ccc(Oc2ccc(NC(C)=C3C(=O)C[C@H]4[C@H]3C4(C)C)cc2)cc1)=C1C(=O)C[C@H]2[C@H]1C2(C)C
InChIInChI=1S/C32H36N2O3/c1-17(27-25(35)15-23-29(27)31(23,3)4)33-19-7-11-21(12-8-19)37-22-13-9-20(10-14-22)34-18(2)28-26(36)16-24-30(28)32(24,5)6/h7-14,23-24,29-30,33-34H,15-16H2,1-6H3/t23-,24-,29+,30+/m0/s1
InChIKeyGSPOOWCSWCUDEK-BAAZAXTHSA-N
XLogP7.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one with MolForge

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Related Compounds

6-[[(1Z)-1-[(1R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]amino]chromen-2-one
CID 134758655
2-[1-[[2-(furan-2-ylmethyl)cyclopentyl]amino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
CID 3698531
2-oxo-N-(4-phenoxyphenyl)propanamide
CID 115175317
N-[4-(4-nitrophenoxy)phenyl]acetamide
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N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)acetamide
CID 2871082
N-(4-pyridin-4-yloxyphenyl)acetamide
CID 49363593
N-[4-(4-chlorophenoxy)phenyl]-2-methylprop-2-enamide
CID 139520073
2-methoxy-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 75835932
N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2928915
(1R,4S)-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 887118
N-methyl-N'-(4-phenoxyphenyl)oxamide
CID 2203829
N-[4-[4-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]phenoxy]phenyl]acetamide
CID 22293118

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (CID 163092559) is (1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is CC(Nc1ccc(Oc2ccc(NC(C)=C3C(=O)C[C@H]4[C@H]3C4(C)C)cc2)cc1)=C1C(=O)C[C@H]2[C@H]1C2(C)C.
What is the InChIKey of (1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The InChIKey is GSPOOWCSWCUDEK-BAAZAXTHSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-17(27-25(35)15-23-29(27)31(23,3)4)33-19-7-11-21(12-8-19)37-22-13-9-20(10-14-22)34-18(2)28-26(36)16-24-30(28)32(24,5)6/h7-14,23-24,29-30,33-34H,15-16H2,1-6H3/t23-,24-,29+,30+/m0/s1.
What are the key properties of (1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
(1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one has a molecular weight of 496.65 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-[1-[4-[4-[1-[(1S,5S)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethylamino]phenoxy]anilino]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 163092559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).