1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile

C57H66N4O7 — CID 87670851

IUPAC1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2CCc1cc(OC)cc(OC)c1.CCC(CC)(CCC#N)CNc1cc(OC)c(OC)cc1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C30H30N2O4.C27H36N2O3/c1-6-15-36-24-11-12-28-27(19-24)29(23-9-7-22(8-10-23)20(2)3)31-30(33)32(28)14-13-21-16-25(34-4)18-26(17-21)35-5;1-7-27(8-2,14-9-15-28)18-29-23-17-25(32-6)24(31-5)16-22(23)26(30)21-12-10-20(11-13-21)19(3)4/h1,7-12,16-20H,13-15H2,2-5H3;10-13,16-17,19,29H,7-9,14,18H2,1-6H3
InChIKeyVYRJWOVEOCUGGA-UHFFFAOYSA-N
MW919.18 g/mol
LogP12.04
Rot. Bonds21

About 1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile

1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile (PubChem CID 87670851) has the molecular formula C57H66N4O7 and a molecular weight of 919.18 g/mol. Its IUPAC name is 1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile.

Molecular Properties

Compound Name1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile
PubChem CID87670851
Molecular FormulaC57H66N4O7
Molecular Weight919.18 g/mol
Exact Mass918.49
IUPAC Name1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2CCc1cc(OC)cc(OC)c1.CCC(CC)(CCC#N)CNc1cc(OC)c(OC)cc1C(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C30H30N2O4.C27H36N2O3/c1-6-15-36-24-11-12-28-27(19-24)29(23-9-7-22(8-10-23)20(2)3)31-30(33)32(28)14-13-21-16-25(34-4)18-26(17-21)35-5;1-7-27(8-2,14-9-15-28)18-29-23-17-25(32-6)24(31-5)16-22(23)26(30)21-12-10-20(11-13-21)19(3)4/h1,7-12,16-20H,13-15H2,2-5H3;10-13,16-17,19,29H,7-9,14,18H2,1-6H3
InChIKeyVYRJWOVEOCUGGA-UHFFFAOYSA-N
XLogP12.04
TPSA133.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.18
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile?
The IUPAC name of 1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile (CID 87670851) is 1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile.
What is the SMILES notation for 1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile?
The canonical SMILES for 1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2CCc1cc(OC)cc(OC)c1.CCC(CC)(CCC#N)CNc1cc(OC)c(OC)cc1C(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile?
The InChIKey is VYRJWOVEOCUGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4.C27H36N2O3/c1-6-15-36-24-11-12-28-27(19-24)29(23-9-7-22(8-10-23)20(2)3)31-30(33)32(28)14-13-21-16-25(34-4)18-26(17-21)35-5;1-7-27(8-2,14-9-15-28)18-29-23-17-25(32-6)24(31-5)16-22(23)26(30)21-12-10-20(11-13-21)19(3)4/h1,7-12,16-20H,13-15H2,2-5H3;10-13,16-17,19,29H,7-9,14,18H2,1-6H3.
What are the key properties of 1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile?
1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile has a molecular weight of 919.18 g/mol, XLogP of 12.04, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethoxyphenyl)ethyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one;4-[[4,5-dimethoxy-2-(4-propan-2-ylbenzoyl)anilino]methyl]-4-ethylhexanenitrile is sourced from PubChem (CID 87670851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).