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

C32H31N7O5 — CID 163249261

IUPAC6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCc5ccncc5)ccc4[N+](=O)[O-])n3)cc1)CC2
InChIInChI=1S/C32H31N7O5/c1-42-30-17-24-12-16-37(20-25(24)18-31(30)43-2)15-11-22-3-5-26(6-4-22)38-35-32(34-36-38)28-19-27(7-8-29(28)39(40)41)44-21-23-9-13-33-14-10-23/h3-10,13-14,17-19H,11-12,15-16,20-21H2,1-2H3
InChIKeyGHDOPAXJQIHLJM-UHFFFAOYSA-N
MW593.64 g/mol
LogP4.83
Rot. Bonds11

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

6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 163249261) has the molecular formula C32H31N7O5 and a molecular weight of 593.64 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID163249261
Molecular FormulaC32H31N7O5
Molecular Weight593.64 g/mol
Exact Mass593.24
IUPAC Name6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCc5ccncc5)ccc4[N+](=O)[O-])n3)cc1)CC2
InChIInChI=1S/C32H31N7O5/c1-42-30-17-24-12-16-37(20-25(24)18-31(30)43-2)15-11-22-3-5-26(6-4-22)38-35-32(34-36-38)28-19-27(7-8-29(28)39(40)41)44-21-23-9-13-33-14-10-23/h3-10,13-14,17-19H,11-12,15-16,20-21H2,1-2H3
InChIKeyGHDOPAXJQIHLJM-UHFFFAOYSA-N
XLogP4.83
TPSA130.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 54.83
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-[5-[2-nitro-5-(pyridin-4-ylmethoxy)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-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline (CID 163249261) is 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(pyridin-4-ylmethoxy)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-(pyridin-4-ylmethoxy)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-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCc5ccncc5)ccc4[N+](=O)[O-])n3)cc1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is GHDOPAXJQIHLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O5/c1-42-30-17-24-12-16-37(20-25(24)18-31(30)43-2)15-11-22-3-5-26(6-4-22)38-35-32(34-36-38)28-19-27(7-8-29(28)39(40)41)44-21-23-9-13-33-14-10-23/h3-10,13-14,17-19H,11-12,15-16,20-21H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[2-[4-[5-[2-nitro-5-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 593.64 g/mol, XLogP of 4.83, 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-[5-[2-nitro-5-(pyridin-4-ylmethoxy)phenyl]tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 163249261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).