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

C37H35N7O5 — CID 175493842

IUPAC6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(C(Cc1ccccc1)N1N=CN(c3cccc(-c4cc(Oc5cccnc5)ccc4[N+](=O)[O-])c3)N1)CC2
InChIInChI=1S/C37H35N7O5/c1-47-35-20-27-15-17-41(24-29(27)21-36(35)48-2)37(18-26-8-4-3-5-9-26)43-39-25-42(40-43)30-11-6-10-28(19-30)33-22-31(13-14-34(33)44(45)46)49-32-12-7-16-38-23-32/h3-14,16,19-23,25,37,40H,15,17-18,24H2,1-2H3
InChIKeyUCIINHMEPBKNIF-UHFFFAOYSA-N
MW657.73 g/mol
LogP6.58
Rot. Bonds11

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

6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 175493842) has the molecular formula C37H35N7O5 and a molecular weight of 657.73 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID175493842
Molecular FormulaC37H35N7O5
Molecular Weight657.73 g/mol
Exact Mass657.27
IUPAC Name6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(C(Cc1ccccc1)N1N=CN(c3cccc(-c4cc(Oc5cccnc5)ccc4[N+](=O)[O-])c3)N1)CC2
InChIInChI=1S/C37H35N7O5/c1-47-35-20-27-15-17-41(24-29(27)21-36(35)48-2)37(18-26-8-4-3-5-9-26)43-39-25-42(40-43)30-11-6-10-28(19-30)33-22-31(13-14-34(33)44(45)46)49-32-12-7-16-38-23-32/h3-14,16,19-23,25,37,40H,15,17-18,24H2,1-2H3
InChIKeyUCIINHMEPBKNIF-UHFFFAOYSA-N
XLogP6.58
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 56.58
H-Bond Donors ≤ 51
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'}

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

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Related Compounds

6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 163249261
6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(pyridin-3-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 163249281
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
6,7-dimethoxy-2-[2-[4-[5-(2-nitro-5-pyridin-4-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 163249290
6,7-dimethoxy-2-[2-[4-[5-(2-nitro-5-pyridin-3-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 163249313
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

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline (CID 175493842) is 6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(C(Cc1ccccc1)N1N=CN(c3cccc(-c4cc(Oc5cccnc5)ccc4[N+](=O)[O-])c3)N1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is UCIINHMEPBKNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O5/c1-47-35-20-27-15-17-41(24-29(27)21-36(35)48-2)37(18-26-8-4-3-5-9-26)43-39-25-42(40-43)30-11-6-10-28(19-30)33-22-31(13-14-34(33)44(45)46)49-32-12-7-16-38-23-32/h3-14,16,19-23,25,37,40H,15,17-18,24H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 657.73 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[1-[1-[3-(2-nitro-5-pyridin-3-yloxyphenyl)phenyl]-2H-tetrazol-3-yl]-2-phenylethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175493842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).