N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide

C40H35N7O3 — CID 170227532

About N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide

N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide (PubChem CID 170227532) has the molecular formula C40H35N7O3 and a molecular weight of 661.77 g/mol. Its IUPAC name is N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 170227532
• Molecular Formula: C40H35N7O3
• Molecular Weight: 661.77 g/mol
• Exact Mass: 661.28
• IUPAC Name: N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5ccc(-n6cccc6)cc5C4)cc3)n2)cc1C
• InChI: InChI=1S/C40H35N7O3/c1-26-21-34(35(22-27(26)2)41-40(49)38-24-36(48)33-7-3-4-8-37(33)50-38)39-42-44-47(43-39)31-12-9-28(10-13-31)15-19-45-20-16-29-11-14-32(23-30(29)25-45)46-17-5-6-18-46/h3-14,17-18,21-24H,15-16,19-20,25H2,1-2H3,(H,41,49)
• InChIKey: AIGSKISQPHYDQS-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.77
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide (CID 170227532) is N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide.

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

The canonical SMILES for N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide is Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5ccc(-n6cccc6)cc5C4)cc3)n2)cc1C.

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

The InChIKey is AIGSKISQPHYDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N7O3/c1-26-21-34(35(22-27(26)2)41-40(49)38-24-36(48)33-7-3-4-8-37(33)50-38)39-42-44-47(43-39)31-12-9-28(10-13-31)15-19-45-20-16-29-11-14-32(23-30(29)25-45)46-17-5-6-18-46/h3-14,17-18,21-24H,15-16,19-20,25H2,1-2H3,(H,41,49).

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

N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide has a molecular weight of 661.77 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 170227532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).