5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide

C30H38BrN3O4 — CID 122429977

IUPAC5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide
SMILESCCCCOc1cc(OCCCC)c(-c2onc(C(=O)NCC)c2-c2ccc3c(c2)CCN(C)C3)cc1Br
InChIInChI=1S/C30H38BrN3O4/c1-5-8-14-36-25-18-26(37-15-9-6-2)24(31)17-23(25)29-27(28(33-38-29)30(35)32-7-3)21-10-11-22-19-34(4)13-12-20(22)16-21/h10-11,16-18H,5-9,12-15,19H2,1-4H3,(H,32,35)
InChIKeyDNYVQXRSQPIMKD-UHFFFAOYSA-N
MW584.56 g/mol
LogP6.87
Rot. Bonds12

About 5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide

5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide (PubChem CID 122429977) has the molecular formula C30H38BrN3O4 and a molecular weight of 584.56 g/mol. Its IUPAC name is 5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide
PubChem CID122429977
Molecular FormulaC30H38BrN3O4
Molecular Weight584.56 g/mol
Exact Mass583.20
IUPAC Name5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide
SMILESCCCCOc1cc(OCCCC)c(-c2onc(C(=O)NCC)c2-c2ccc3c(c2)CCN(C)C3)cc1Br
InChIInChI=1S/C30H38BrN3O4/c1-5-8-14-36-25-18-26(37-15-9-6-2)24(31)17-23(25)29-27(28(33-38-29)30(35)32-7-3)21-10-11-22-19-34(4)13-12-20(22)16-21/h10-11,16-18H,5-9,12-15,19H2,1-4H3,(H,32,35)
InChIKeyDNYVQXRSQPIMKD-UHFFFAOYSA-N
XLogP6.87
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide (CID 122429977) is 5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide is CCCCOc1cc(OCCCC)c(-c2onc(C(=O)NCC)c2-c2ccc3c(c2)CCN(C)C3)cc1Br.
What is the InChIKey of 5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is DNYVQXRSQPIMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrN3O4/c1-5-8-14-36-25-18-26(37-15-9-6-2)24(31)17-23(25)29-27(28(33-38-29)30(35)32-7-3)21-10-11-22-19-34(4)13-12-20(22)16-21/h10-11,16-18H,5-9,12-15,19H2,1-4H3,(H,32,35).
What are the key properties of 5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide?
5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 584.56 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2,4-dibutoxyphenyl)-N-ethyl-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 122429977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).