[4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate

C41H32N2O7 — CID 90775409

IUPAC[4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
SMILESCc1ccc2cc(OC(=O)C3=CC(C(=O)Nc4ccc(OC(=O)c5ccc(-n6c(O)c7c(c6O)C6C=CC7C6)cc5)cc4)CC=C3)ccc2c1
InChIInChI=1S/C41H32N2O7/c1-23-5-6-26-22-34(16-11-25(26)19-23)50-41(48)30-4-2-3-29(21-30)37(44)42-31-12-17-33(18-13-31)49-40(47)24-9-14-32(15-10-24)43-38(45)35-27-7-8-28(20-27)36(35)39(43)46/h2,4-19,21-22,27-29,45-46H,3,20H2,1H3,(H,42,44)
InChIKeyJRDLSFDJSHXJRE-UHFFFAOYSA-N
MW664.71 g/mol
LogP7.76
Rot. Bonds7

About [4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate

[4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate (PubChem CID 90775409) has the molecular formula C41H32N2O7 and a molecular weight of 664.71 g/mol. Its IUPAC name is [4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate.

Molecular Properties

Compound Name[4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
PubChem CID90775409
Molecular FormulaC41H32N2O7
Molecular Weight664.71 g/mol
Exact Mass664.22
IUPAC Name[4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate
SMILESCc1ccc2cc(OC(=O)C3=CC(C(=O)Nc4ccc(OC(=O)c5ccc(-n6c(O)c7c(c6O)C6C=CC7C6)cc5)cc4)CC=C3)ccc2c1
InChIInChI=1S/C41H32N2O7/c1-23-5-6-26-22-34(16-11-25(26)19-23)50-41(48)30-4-2-3-29(21-30)37(44)42-31-12-17-33(18-13-31)49-40(47)24-9-14-32(15-10-24)43-38(45)35-27-7-8-28(20-27)36(35)39(43)46/h2,4-19,21-22,27-29,45-46H,3,20H2,1H3,(H,42,44)
InChIKeyJRDLSFDJSHXJRE-UHFFFAOYSA-N
XLogP7.76
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The IUPAC name of [4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate (CID 90775409) is [4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate.
What is the SMILES notation for [4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The canonical SMILES for [4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate is Cc1ccc2cc(OC(=O)C3=CC(C(=O)Nc4ccc(OC(=O)c5ccc(-n6c(O)c7c(c6O)C6C=CC7C6)cc5)cc4)CC=C3)ccc2c1.
What is the InChIKey of [4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
The InChIKey is JRDLSFDJSHXJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N2O7/c1-23-5-6-26-22-34(16-11-25(26)19-23)50-41(48)30-4-2-3-29(21-30)37(44)42-31-12-17-33(18-13-31)49-40(47)24-9-14-32(15-10-24)43-38(45)35-27-7-8-28(20-27)36(35)39(43)46/h2,4-19,21-22,27-29,45-46H,3,20H2,1H3,(H,42,44).
What are the key properties of [4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate?
[4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate has a molecular weight of 664.71 g/mol, XLogP of 7.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(6-methylnaphthalen-2-yl)oxycarbonylcyclohexa-2,4-diene-1-carbonyl]amino]phenyl] 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoate is sourced from PubChem (CID 90775409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).