2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H29N3O4 — CID 45488533

IUPAC2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C27H29N3O4/c1-17-16-23(29-34-17)28-26(31)24-21-10-6-7-11-22(21)27(32)30(19-8-4-3-5-9-19)25(24)18-12-14-20(33-2)15-13-18/h6-7,10-16,19,24-25H,3-5,8-9H2,1-2H3,(H,28,29,31)
InChIKeyACYTXYAEDZFNMX-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.24
Rot. Bonds5

About 2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 45488533) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID45488533
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C27H29N3O4/c1-17-16-23(29-34-17)28-26(31)24-21-10-6-7-11-22(21)27(32)30(19-8-4-3-5-9-19)25(24)18-12-14-20(33-2)15-13-18/h6-7,10-16,19,24-25H,3-5,8-9H2,1-2H3,(H,28,29,31)
InChIKeyACYTXYAEDZFNMX-UHFFFAOYSA-N
XLogP5.24
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 45488533) is 2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ACYTXYAEDZFNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17-16-23(29-34-17)28-26(31)24-21-10-6-7-11-22(21)27(32)30(19-8-4-3-5-9-19)25(24)18-12-14-20(33-2)15-13-18/h6-7,10-16,19,24-25H,3-5,8-9H2,1-2H3,(H,28,29,31).
What are the key properties of 2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 45488533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).