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

C37H33N7O5 — CID 175493843

IUPAC6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(C(Cc1ccc(-c3cccc(-c4cc(Oc5cccnc5)ccc4[N+](=O)[O-])c3)cc1)n1ncnn1)CC2
InChIInChI=1S/C37H33N7O5/c1-47-35-19-28-14-16-42(23-30(28)20-36(35)48-2)37(43-40-24-39-41-43)17-25-8-10-26(11-9-25)27-5-3-6-29(18-27)33-21-31(12-13-34(33)44(45)46)49-32-7-4-15-38-22-32/h3-13,15,18-22,24,37H,14,16-17,23H2,1-2H3
InChIKeyNDNJRPLTCUJJOZ-UHFFFAOYSA-N
MW655.72 g/mol
LogP6.92
Rot. Bonds11

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

6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 175493843) has the molecular formula C37H33N7O5 and a molecular weight of 655.72 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID175493843
Molecular FormulaC37H33N7O5
Molecular Weight655.72 g/mol
Exact Mass655.25
IUPAC Name6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(C(Cc1ccc(-c3cccc(-c4cc(Oc5cccnc5)ccc4[N+](=O)[O-])c3)cc1)n1ncnn1)CC2
InChIInChI=1S/C37H33N7O5/c1-47-35-19-28-14-16-42(23-30(28)20-36(35)48-2)37(43-40-24-39-41-43)17-25-8-10-26(11-9-25)27-5-3-6-29(18-27)33-21-31(12-13-34(33)44(45)46)49-32-7-4-15-38-22-32/h3-13,15,18-22,24,37H,14,16-17,23H2,1-2H3
InChIKeyNDNJRPLTCUJJOZ-UHFFFAOYSA-N
XLogP6.92
TPSA130.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.72
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline (CID 175493843) is 6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(C(Cc1ccc(-c3cccc(-c4cc(Oc5cccnc5)ccc4[N+](=O)[O-])c3)cc1)n1ncnn1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NDNJRPLTCUJJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N7O5/c1-47-35-19-28-14-16-42(23-30(28)20-36(35)48-2)37(43-40-24-39-41-43)17-25-8-10-26(11-9-25)27-5-3-6-29(18-27)33-21-31(12-13-34(33)44(45)46)49-32-7-4-15-38-22-32/h3-13,15,18-22,24,37H,14,16-17,23H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[2-[4-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 655.72 g/mol, XLogP of 6.92, 11 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-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]phenyl]-1-(tetrazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175493843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).