2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione

C38H38N2O4 — CID 142527581

IUPAC2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione
SMILESCNc1ccc2cc3c(cc2c1)C(=O)C(c1ccc2cccc(OCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c2n1)C3=O
InChIInChI=1S/C38H38N2O4/c1-37(2,3)28-15-21(16-29(36(28)43)38(4,5)6)20-44-31-10-8-9-22-12-14-30(40-33(22)31)32-34(41)26-18-23-11-13-25(39-7)17-24(23)19-27(26)35(32)42/h8-19,32,39,43H,20H2,1-7H3
InChIKeyNYICQSAZNCUPRL-UHFFFAOYSA-N
MW586.73 g/mol
LogP8.47
Rot. Bonds5

About 2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione

2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione (PubChem CID 142527581) has the molecular formula C38H38N2O4 and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione
PubChem CID142527581
Molecular FormulaC38H38N2O4
Molecular Weight586.73 g/mol
Exact Mass586.28
IUPAC Name2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione
SMILESCNc1ccc2cc3c(cc2c1)C(=O)C(c1ccc2cccc(OCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c2n1)C3=O
InChIInChI=1S/C38H38N2O4/c1-37(2,3)28-15-21(16-29(36(28)43)38(4,5)6)20-44-31-10-8-9-22-12-14-30(40-33(22)31)32-34(41)26-18-23-11-13-25(39-7)17-24(23)19-27(26)35(32)42/h8-19,32,39,43H,20H2,1-7H3
InChIKeyNYICQSAZNCUPRL-UHFFFAOYSA-N
XLogP8.47
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione (CID 142527581) is 2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione is CNc1ccc2cc3c(cc2c1)C(=O)C(c1ccc2cccc(OCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c2n1)C3=O.
What is the InChIKey of 2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is NYICQSAZNCUPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O4/c1-37(2,3)28-15-21(16-29(36(28)43)38(4,5)6)20-44-31-10-8-9-22-12-14-30(40-33(22)31)32-34(41)26-18-23-11-13-25(39-7)17-24(23)19-27(26)35(32)42/h8-19,32,39,43H,20H2,1-7H3.
What are the key properties of 2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione?
2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 586.73 g/mol, XLogP of 8.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy]quinolin-2-yl]-6-(methylamino)cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 142527581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).