[4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate

C36H48N4O8 — CID 66742305

IUPAC[4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate
SMILESCOc1cc(C=CC(=O)C2CCCC(=Cc3ccc(OC(=O)C(N)CCCCN)c(OC)c3)C2=O)ccc1OC(=O)C(N)CCCCN
InChIInChI=1S/C36H48N4O8/c1-45-32-21-23(13-16-30(32)47-35(43)27(39)10-3-5-18-37)12-15-29(41)26-9-7-8-25(34(26)42)20-24-14-17-31(33(22-24)46-2)48-36(44)28(40)11-4-6-19-38/h12-17,20-22,26-28H,3-11,18-19,37-40H2,1-2H3
InChIKeyBZWFURDZEGKGTP-UHFFFAOYSA-N
MW664.80 g/mol
LogP3.46
Rot. Bonds18

About [4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate

[4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate (PubChem CID 66742305) has the molecular formula C36H48N4O8 and a molecular weight of 664.80 g/mol. Its IUPAC name is [4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate.

Molecular Properties

Compound Name[4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate
PubChem CID66742305
Molecular FormulaC36H48N4O8
Molecular Weight664.80 g/mol
Exact Mass664.35
IUPAC Name[4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate
SMILESCOc1cc(C=CC(=O)C2CCCC(=Cc3ccc(OC(=O)C(N)CCCCN)c(OC)c3)C2=O)ccc1OC(=O)C(N)CCCCN
InChIInChI=1S/C36H48N4O8/c1-45-32-21-23(13-16-30(32)47-35(43)27(39)10-3-5-18-37)12-15-29(41)26-9-7-8-25(34(26)42)20-24-14-17-31(33(22-24)46-2)48-36(44)28(40)11-4-6-19-38/h12-17,20-22,26-28H,3-11,18-19,37-40H2,1-2H3
InChIKeyBZWFURDZEGKGTP-UHFFFAOYSA-N
XLogP3.46
TPSA209.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[3-[(E)-3-[4-(2-amino-3-methylbutanoyl)oxy-3-methoxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-(hydroxymethyl)phenyl] 2-amino-3-methylbutanoate
CID 123798274
[5-[(E)-3-[(3E)-3-[[3-(2-amino-3-methylbutanoyl)oxy-4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-(dimethylamino)phenyl] 2-amino-3-methylbutanoate
CID 46239036
[4-[3-[3-[[4-(2-amino-3-methylbutanoyl)oxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
CID 77389618
1-O-[5-[(E)-[3-[(E)-3-[3-(2-amino-3-methylbutanoyl)oxy-4-methylphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]-2-ethylphenyl] 7-O-[4-[[3-[3-[4-(2-amino-3-methylbutanoyl)oxyphenyl]prop-2-enoyl]-2-oxocyclohexylidene]methyl]phenyl] 2,6-diamino-3,5-dimethylheptanedioate
CID 91546106
[4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate
CID 134450005
(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028586
[4-[(1E,3Z,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate;dihydrochloride
CID 162663017
(2R)-2,6-diaminohexanamide;2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 67567560
N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide
CID 9028988
[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
CID 159608553
[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
CID 89021017
[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
CID 171324550

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate?
The IUPAC name of [4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate (CID 66742305) is [4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate.
What is the SMILES notation for [4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate?
The canonical SMILES for [4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate is COc1cc(C=CC(=O)C2CCCC(=Cc3ccc(OC(=O)C(N)CCCCN)c(OC)c3)C2=O)ccc1OC(=O)C(N)CCCCN.
What is the InChIKey of [4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate?
The InChIKey is BZWFURDZEGKGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O8/c1-45-32-21-23(13-16-30(32)47-35(43)27(39)10-3-5-18-37)12-15-29(41)26-9-7-8-25(34(26)42)20-24-14-17-31(33(22-24)46-2)48-36(44)28(40)11-4-6-19-38/h12-17,20-22,26-28H,3-11,18-19,37-40H2,1-2H3.
What are the key properties of [4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate?
[4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate has a molecular weight of 664.80 g/mol, XLogP of 3.46, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-[[4-(2,6-diaminohexanoyloxy)-3-methoxyphenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-diaminohexanoate is sourced from PubChem (CID 66742305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).