4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide

C29H38N4O5 — CID 137255297

IUPAC4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C1C=CC2=C(CCN(CCCNC(C)=O)C2)C1
InChIInChI=1S/C29H38N4O5/c1-5-30-29(37)27-26(28(38-32-27)23-14-22(17(2)3)24(35)15-25(23)36)20-7-8-21-16-33(12-9-19(21)13-20)11-6-10-31-18(4)34/h7-8,14-15,17,20,35-36H,5-6,9-13,16H2,1-4H3,(H,30,37)(H,31,34)
InChIKeySQNSQJRMADBMBV-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.20
Rot. Bonds9

About 4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide

4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 137255297) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
PubChem CID137255297
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C1C=CC2=C(CCN(CCCNC(C)=O)C2)C1
InChIInChI=1S/C29H38N4O5/c1-5-30-29(37)27-26(28(38-32-27)23-14-22(17(2)3)24(35)15-25(23)36)20-7-8-21-16-33(12-9-19(21)13-20)11-6-10-31-18(4)34/h7-8,14-15,17,20,35-36H,5-6,9-13,16H2,1-4H3,(H,30,37)(H,31,34)
InChIKeySQNSQJRMADBMBV-UHFFFAOYSA-N
XLogP4.20
TPSA127.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide (CID 137255297) is 4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C1C=CC2=C(CCN(CCCNC(C)=O)C2)C1.
What is the InChIKey of 4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is SQNSQJRMADBMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-5-30-29(37)27-26(28(38-32-27)23-14-22(17(2)3)24(35)15-25(23)36)20-7-8-21-16-33(12-9-19(21)13-20)11-6-10-31-18(4)34/h7-8,14-15,17,20,35-36H,5-6,9-13,16H2,1-4H3,(H,30,37)(H,31,34).
What are the key properties of 4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 4.20, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-acetamidopropyl)-3,4,5,6-tetrahydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 137255297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).