6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline

C33H33N7O5 — CID 163249289

About 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 163249289) has the molecular formula C33H33N7O5 and a molecular weight of 607.67 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 163249289
• Molecular Formula: C33H33N7O5
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.25
• IUPAC Name: 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCCc5cccnc5)ccc4[N+](=O)[O-])n3)cc1)CC2
• InChI: InChI=1S/C33H33N7O5/c1-43-31-18-25-12-16-38(22-26(25)19-32(31)44-2)15-11-23-5-7-27(8-6-23)39-36-33(35-37-39)29-20-28(9-10-30(29)40(41)42)45-17-13-24-4-3-14-34-21-24/h3-10,14,18-21H,11-13,15-17,22H2,1-2H3
• InChIKey: XOFRPRQFGDOOQI-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 130.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline (CID 163249289) is 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCCc5cccnc5)ccc4[N+](=O)[O-])n3)cc1)CC2.

What is the InChIKey of 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?

The InChIKey is XOFRPRQFGDOOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O5/c1-43-31-18-25-12-16-38(22-26(25)19-32(31)44-2)15-11-23-5-7-27(8-6-23)39-36-33(35-37-39)29-20-28(9-10-30(29)40(41)42)45-17-13-24-4-3-14-34-21-24/h3-10,14,18-21H,11-13,15-17,22H2,1-2H3.

What are the key properties of 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?

6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 607.67 g/mol, XLogP of 4.87, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(2-pyridin-3-ylethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 163249289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).