2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

C30H46N2O5 — CID 3823558

IUPAC2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCC(=C1C(=O)CC2C1C2(C)C)N1CCOCCOCCN(C(C)=C2C(=O)CC3C2C3(C)C)CCOCC1
InChIInChI=1S/C30H46N2O5/c1-19(25-23(33)17-21-27(25)29(21,3)4)31-7-11-35-12-8-32(10-14-37-16-15-36-13-9-31)20(2)26-24(34)18-22-28(26)30(22,5)6/h21-22,27-28H,7-18H2,1-6H3
InChIKeyDJFXXLPKTNJYMC-UHFFFAOYSA-N
MW514.71 g/mol
LogP3.69
Rot. Bonds2

About 2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (PubChem CID 3823558) has the molecular formula C30H46N2O5 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
PubChem CID3823558
Molecular FormulaC30H46N2O5
Molecular Weight514.71 g/mol
Exact Mass514.34
IUPAC Name2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
SMILESCC(=C1C(=O)CC2C1C2(C)C)N1CCOCCOCCN(C(C)=C2C(=O)CC3C2C3(C)C)CCOCC1
InChIInChI=1S/C30H46N2O5/c1-19(25-23(33)17-21-27(25)29(21,3)4)31-7-11-35-12-8-32(10-14-37-16-15-36-13-9-31)20(2)26-24(34)18-22-28(26)30(22,5)6/h21-22,27-28H,7-18H2,1-6H3
InChIKeyDJFXXLPKTNJYMC-UHFFFAOYSA-N
XLogP3.69
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one with MolForge

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Related Compounds

(1S,2Z,5R)-2-[1-[13-[1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
CID 163071308
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
(1S,2E,5R)-2-[1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
CID 906072
(1R,4S)-4,7,7-trimethyl-1-(morpholine-4-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
CID 752922
6-[[(1Z)-1-[(1R,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]amino]chromen-2-one
CID 134758655
(1R,5R)-6,6-dimethyl-2-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]bicyclo[3.1.0]hexan-3-one
CID 7068319
(4,4-dimethylazepan-1-yl)-morpholin-4-ylmethanone
CID 113246114
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959851
[(4R,5R)-2,2-dimethyl-5-(morpholine-4-carbonyl)-1,3-dioxolan-4-yl]-morpholin-4-ylmethanone
CID 24881834
(4S)-2-methyl-8-(morpholine-4-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 97452819

Frequently Asked Questions

What is the IUPAC name of 2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of 2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one (CID 3823558) is 2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for 2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for 2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is CC(=C1C(=O)CC2C1C2(C)C)N1CCOCCOCCN(C(C)=C2C(=O)CC3C2C3(C)C)CCOCC1.
What is the InChIKey of 2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
The InChIKey is DJFXXLPKTNJYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O5/c1-19(25-23(33)17-21-27(25)29(21,3)4)31-7-11-35-12-8-32(10-14-37-16-15-36-13-9-31)20(2)26-24(34)18-22-28(26)30(22,5)6/h21-22,27-28H,7-18H2,1-6H3.
What are the key properties of 2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one?
2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one has a molecular weight of 514.71 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[13-[1-(6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene)ethyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 3823558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).