N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

C42H40N8O7 — CID 163249269

About N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 163249269) has the molecular formula C42H40N8O7 and a molecular weight of 768.83 g/mol. Its IUPAC name is N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 163249269
• Molecular Formula: C42H40N8O7
• Molecular Weight: 768.83 g/mol
• Exact Mass: 768.30
• IUPAC Name: N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• SMILES: COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cc(OC)c(OCCn6ccnc6)cc5C4)cc3)n2)cc1OC
• InChI: InChI=1S/C42H40N8O7/c1-53-36-20-28-13-16-48(25-29(28)21-39(36)56-19-18-49-17-14-43-26-49)15-12-27-8-10-30(11-9-27)50-46-41(45-47-50)32-22-37(54-2)38(55-3)23-33(32)44-42(52)40-24-34(51)31-6-4-5-7-35(31)57-40/h4-11,14,17,20-24,26H,12-13,15-16,18-19,25H2,1-3H3,(H,44,52)
• InChIKey: ACCLKJSXKLHSBQ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 160.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.83
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (CID 163249269) is N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cc(OC)c(OCCn6ccnc6)cc5C4)cc3)n2)cc1OC.

What is the InChIKey of N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The InChIKey is ACCLKJSXKLHSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N8O7/c1-53-36-20-28-13-16-48(25-29(28)21-39(36)56-19-18-49-17-14-43-26-49)15-12-27-8-10-30(11-9-27)50-46-41(45-47-50)32-22-37(54-2)38(55-3)23-33(32)44-42(52)40-24-34(51)31-6-4-5-7-35(31)57-40/h4-11,14,17,20-24,26H,12-13,15-16,18-19,25H2,1-3H3,(H,44,52).

What are the key properties of N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 768.83 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 163249269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).