(Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide

C40H41N7O5 — CID 69033255

About (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide

(Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide (PubChem CID 69033255) has the molecular formula C40H41N7O5 and a molecular weight of 699.81 g/mol. Its IUPAC name is (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide
• PubChem CID: 69033255
• Molecular Formula: C40H41N7O5
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.32
• IUPAC Name: (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)/C=C\N4CC=Cc5ccccc54)n3)cc1)CC2
• InChI: InChI=1S/C40H41N7O5/c1-49-35-22-29-16-20-45(26-30(29)23-36(35)50-2)19-15-27-11-13-31(14-12-27)47-43-40(42-44-47)32-24-37(51-3)38(52-4)25-33(32)41-39(48)17-21-46-18-7-9-28-8-5-6-10-34(28)46/h5-14,17,21-25H,15-16,18-20,26H2,1-4H3,(H,41,48)/b21-17-
• InChIKey: JNOJRHXKXUOPFP-FXBPSFAMSA-N
• XLogP: 5.95
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide?

The IUPAC name of (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide (CID 69033255) is (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide.

What is the SMILES notation for (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide?

The canonical SMILES for (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide is COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)/C=C\N4CC=Cc5ccccc54)n3)cc1)CC2.

What is the InChIKey of (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide?

The InChIKey is JNOJRHXKXUOPFP-FXBPSFAMSA-N. The full InChI is InChI=1S/C40H41N7O5/c1-49-35-22-29-16-20-45(26-30(29)23-36(35)50-2)19-15-27-11-13-31(14-12-27)47-43-40(42-44-47)32-24-37(51-3)38(52-4)25-33(32)41-39(48)17-21-46-18-7-9-28-8-5-6-10-34(28)46/h5-14,17,21-25H,15-16,18-20,26H2,1-4H3,(H,41,48)/b21-17-.

What are the key properties of (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide?

(Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide has a molecular weight of 699.81 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-3-(2H-quinolin-1-yl)prop-2-enamide is sourced from PubChem (CID 69033255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).