6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide

C41H38N2O7 — CID 59544859

IUPAC6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide
SMILESCc1cc2c(O)c(-c3c(C)cc4c(C(=O)NC(C)c5ccccc5)c(O)c(O)cc4c3O)c(C)cc2c(C(=O)NC(C)c2ccccc2)c1O
InChIInChI=1S/C41H38N2O7/c1-20-16-27-29(18-22(3)36(45)34(27)40(49)42-23(4)25-12-8-6-9-13-25)37(46)32(20)33-21(2)17-28-30(38(33)47)19-31(44)39(48)35(28)41(50)43-24(5)26-14-10-7-11-15-26/h6-19,23-24,44-48H,1-5H3,(H,42,49)(H,43,50)
InChIKeyFWRZWVNZFJSNEK-UHFFFAOYSA-N
MW670.76 g/mol
LogP8.10
Rot. Bonds7

About 6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide

6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide (PubChem CID 59544859) has the molecular formula C41H38N2O7 and a molecular weight of 670.76 g/mol. Its IUPAC name is 6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide
PubChem CID59544859
Molecular FormulaC41H38N2O7
Molecular Weight670.76 g/mol
Exact Mass670.27
IUPAC Name6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide
SMILESCc1cc2c(O)c(-c3c(C)cc4c(C(=O)NC(C)c5ccccc5)c(O)c(O)cc4c3O)c(C)cc2c(C(=O)NC(C)c2ccccc2)c1O
InChIInChI=1S/C41H38N2O7/c1-20-16-27-29(18-22(3)36(45)34(27)40(49)42-23(4)25-12-8-6-9-13-25)37(46)32(20)33-21(2)17-28-30(38(33)47)19-31(44)39(48)35(28)41(50)43-24(5)26-14-10-7-11-15-26/h6-19,23-24,44-48H,1-5H3,(H,42,49)(H,43,50)
InChIKeyFWRZWVNZFJSNEK-UHFFFAOYSA-N
XLogP8.10
TPSA159.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 58.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trihydroxy-7-methyl-N-(2-phenylpropyl)-6-[1,6,7-trihydroxy-3-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
CID 58035816
3-hydroxy-2-methyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 59105971
3-hydroxy-2-methyl-N-[(1R)-1-phenylethyl]quinoline-4-carboxamide
CID 59106006
6-[4,6-dimethyl-5-[[(1S)-1-phenylethyl]carbamoyl]-2-pyridinyl]-2,4-dimethyl-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
CID 11983110
1-(2-hydroxy-4,6-dimethylphenyl)-N-[(1S)-1-phenylethyl]naphthalene-2-carboxamide
CID 100993738
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
2-bromo-6-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 103733626
4-hydroxy-2-oxo-N-(1-phenylethyl)-1H-quinoline-3-carboxamide
CID 54677764
2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721
N-[(1R)-1-phenylethyl]pyrimidine-2-carboxamide
CID 91294472
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112

Frequently Asked Questions

What is the IUPAC name of 6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide?
The IUPAC name of 6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide (CID 59544859) is 6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide.
What is the SMILES notation for 6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide?
The canonical SMILES for 6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide is Cc1cc2c(O)c(-c3c(C)cc4c(C(=O)NC(C)c5ccccc5)c(O)c(O)cc4c3O)c(C)cc2c(C(=O)NC(C)c2ccccc2)c1O.
What is the InChIKey of 6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide?
The InChIKey is FWRZWVNZFJSNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O7/c1-20-16-27-29(18-22(3)36(45)34(27)40(49)42-23(4)25-12-8-6-9-13-25)37(46)32(20)33-21(2)17-28-30(38(33)47)19-31(44)39(48)35(28)41(50)43-24(5)26-14-10-7-11-15-26/h6-19,23-24,44-48H,1-5H3,(H,42,49)(H,43,50).
What are the key properties of 6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide?
6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide has a molecular weight of 670.76 g/mol, XLogP of 8.10, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,6-dihydroxy-3,7-dimethyl-5-(1-phenylethylcarbamoyl)naphthalen-2-yl]-2,3,5-trihydroxy-7-methyl-N-(1-phenylethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 59544859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).