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

C31H29N7O5 — CID 163249290

IUPAC6,7-dimethoxy-2-[2-[4-[5-(2-nitro-5-pyridin-4-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(Oc5ccncc5)ccc4[N+](=O)[O-])n3)cc1)CC2
InChIInChI=1S/C31H29N7O5/c1-41-29-17-22-12-16-36(20-23(22)18-30(29)42-2)15-11-21-3-5-24(6-4-21)37-34-31(33-35-37)27-19-26(7-8-28(27)38(39)40)43-25-9-13-32-14-10-25/h3-10,13-14,17-19H,11-12,15-16,20H2,1-2H3
InChIKeyBXEBDPMSHUMWIF-UHFFFAOYSA-N
MW579.62 g/mol
LogP5.04
Rot. Bonds10

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

6,7-dimethoxy-2-[2-[4-[5-(2-nitro-5-pyridin-4-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 163249290) has the molecular formula C31H29N7O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[2-[4-[5-(2-nitro-5-pyridin-4-yloxyphenyl)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-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID163249290
Molecular FormulaC31H29N7O5
Molecular Weight579.62 g/mol
Exact Mass579.22
IUPAC Name6,7-dimethoxy-2-[2-[4-[5-(2-nitro-5-pyridin-4-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(Oc5ccncc5)ccc4[N+](=O)[O-])n3)cc1)CC2
InChIInChI=1S/C31H29N7O5/c1-41-29-17-22-12-16-36(20-23(22)18-30(29)42-2)15-11-21-3-5-24(6-4-21)37-34-31(33-35-37)27-19-26(7-8-28(27)38(39)40)43-25-9-13-32-14-10-25/h3-10,13-14,17-19H,11-12,15-16,20H2,1-2H3
InChIKeyBXEBDPMSHUMWIF-UHFFFAOYSA-N
XLogP5.04
TPSA130.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 55.04
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-yloxyphenyl)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-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline (CID 163249290) is 6,7-dimethoxy-2-[2-[4-[5-(2-nitro-5-pyridin-4-yloxyphenyl)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-yloxyphenyl)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-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(Oc5ccncc5)ccc4[N+](=O)[O-])n3)cc1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[2-[4-[5-(2-nitro-5-pyridin-4-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is BXEBDPMSHUMWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O5/c1-41-29-17-22-12-16-36(20-23(22)18-30(29)42-2)15-11-21-3-5-24(6-4-21)37-34-31(33-35-37)27-19-26(7-8-28(27)38(39)40)43-25-9-13-32-14-10-25/h3-10,13-14,17-19H,11-12,15-16,20H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[2-[4-[5-(2-nitro-5-pyridin-4-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[2-[4-[5-(2-nitro-5-pyridin-4-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 579.62 g/mol, XLogP of 5.04, 10 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-yloxyphenyl)tetrazol-2-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 163249290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).