N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide

C₃₆H₃₂N₆O₅ — CID 155515357

About N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide

N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide (PubChem CID 155515357) has the molecular formula C₃₆H₃₂N₆O₅ and a molecular weight of 628.69 g/mol. Its IUPAC name is N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide
• PubChem CID: 155515357
• Molecular Formula: C₃₆H₃₂N₆O₅
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.24
• IUPAC Name: N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide
• SMILES: COc1cc(NC(=O)c2coc3ccccc3c2=O)c(-c2nnn(-c3ccc(CCN4CCc5ccccc5C4)cc3)n2)cc1OC
• InChI: InChI=1S/C36H32N6O5/c1-45-32-19-28(30(20-33(32)46-2)37-36(44)29-22-47-31-10-6-5-9-27(31)34(29)43)35-38-40-42(39-35)26-13-11-23(12-14-26)15-17-41-18-16-24-7-3-4-8-25(24)21-41/h3-14,19-20,22H,15-18,21H2,1-2H3,(H,37,44)
• InChIKey: MTSTVZWVQAZPCW-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide?

The IUPAC name of N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide (CID 155515357) is N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide.

What is the SMILES notation for N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide?

The canonical SMILES for N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide is COc1cc(NC(=O)c2coc3ccccc3c2=O)c(-c2nnn(-c3ccc(CCN4CCc5ccccc5C4)cc3)n2)cc1OC.

What is the InChIKey of N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide?

The InChIKey is MTSTVZWVQAZPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O5/c1-45-32-19-28(30(20-33(32)46-2)37-36(44)29-22-47-31-10-6-5-9-27(31)34(29)43)35-38-40-42(39-35)26-13-11-23(12-14-26)15-17-41-18-16-24-7-3-4-8-25(24)21-41/h3-14,19-20,22H,15-18,21H2,1-2H3,(H,37,44).

What are the key properties of N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide?

N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide has a molecular weight of 628.69 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide is sourced from PubChem (CID 155515357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155515357 — identifiers, structure, computed properties (public domain)

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