7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one

C50H44N2O6 — CID 6792849

IUPAC7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1cccc4ccccc14)C(=O)C(O)=C3C(C)C)C(=CNc1cccc3ccccc13)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C50H44N2O6/c1-25(2)39-33-21-27(5)41(47(55)43(33)35(45(53)49(39)57)23-51-37-19-11-15-29-13-7-9-17-31(29)37)42-28(6)22-34-40(26(3)4)50(58)46(54)36(44(34)48(42)56)24-52-38-20-12-16-30-14-8-10-18-32(30)38/h7-26,51-52,55-58H,1-6H3
InChIKeyAQPCTYVXTLYLBO-UHFFFAOYSA-N
MW768.91 g/mol
LogP11.61
Rot. Bonds7

About 7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one

7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one (PubChem CID 6792849) has the molecular formula C50H44N2O6 and a molecular weight of 768.91 g/mol. Its IUPAC name is 7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one.

Molecular Properties

Compound Name7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one
PubChem CID6792849
Molecular FormulaC50H44N2O6
Molecular Weight768.91 g/mol
Exact Mass768.32
IUPAC Name7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one
SMILESCc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1cccc4ccccc14)C(=O)C(O)=C3C(C)C)C(=CNc1cccc3ccccc13)C(=O)C(O)=C2C(C)C
InChIInChI=1S/C50H44N2O6/c1-25(2)39-33-21-27(5)41(47(55)43(33)35(45(53)49(39)57)23-51-37-19-11-15-29-13-7-9-17-31(29)37)42-28(6)22-34-40(26(3)4)50(58)46(54)36(44(34)48(42)56)24-52-38-20-12-16-30-14-8-10-18-32(30)38/h7-26,51-52,55-58H,1-6H3
InChIKeyAQPCTYVXTLYLBO-UHFFFAOYSA-N
XLogP11.61
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 511.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one with MolForge

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Related Compounds

(1Z)-7-[(8E)-1,6-dihydroxy-8-[(3-hydroxyanilino)methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-1-[(3-hydroxyanilino)methylidene]-6-methyl-4-propan-2-ylnaphthalen-2-one
CID 144917535
4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid
CID 176732788
[(Z)-[7-[(8Z)-8-[[4-(4-amino-3-methylphenyl)-2-methylphenyl]carbamoyloxymethylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl] N-[4-(4-amino-3-methylphenyl)-2-methylphenyl]carbamate;[(Z)-[7-[(8Z)-8-[(5-aminonaphthalen-1-yl)carbamoyloxymethylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methyl] N-(5-aminonaphthalen-1-yl)carbamate;methane
CID 159061272
1-(1-cyanoethyl)-3-naphthalen-1-ylurea
CID 54904343
5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4667198
5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99648107
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid
CID 168511862
cesium;methylazanide;N-naphthalen-1-ylformamide
CID 145326564
6-methylbenzo[a]anthracene-7,12-dione
CID 12934886
2-(naphthalen-1-ylamino)propan-1-ol
CID 19963404
azane;(2S)-2-(naphthalen-1-ylamino)propanoic acid
CID 66694712
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108843394

Frequently Asked Questions

What is the IUPAC name of 7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one?
The IUPAC name of 7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one (CID 6792849) is 7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one.
What is the SMILES notation for 7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one?
The canonical SMILES for 7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one is Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1cccc4ccccc14)C(=O)C(O)=C3C(C)C)C(=CNc1cccc3ccccc13)C(=O)C(O)=C2C(C)C.
What is the InChIKey of 7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one?
The InChIKey is AQPCTYVXTLYLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N2O6/c1-25(2)39-33-21-27(5)41(47(55)43(33)35(45(53)49(39)57)23-51-37-19-11-15-29-13-7-9-17-31(29)37)42-28(6)22-34-40(26(3)4)50(58)46(54)36(44(34)48(42)56)24-52-38-20-12-16-30-14-8-10-18-32(30)38/h7-26,51-52,55-58H,1-6H3.
What are the key properties of 7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one?
7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one has a molecular weight of 768.91 g/mol, XLogP of 11.61, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,6-dihydroxy-3-methyl-8-[(naphthalen-1-ylamino)methylidene]-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-1-[(naphthalen-1-ylamino)methylidene]-4-propan-2-ylnaphthalen-2-one is sourced from PubChem (CID 6792849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).