N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide

C35H36N6O5 — CID 11433544

IUPACN-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccccc4)n3)cc1)CC2
InChIInChI=1S/C35H36N6O5/c1-43-30-18-25-15-17-40(22-26(25)19-31(30)44-2)16-14-23-10-12-27(13-11-23)41-38-34(37-39-41)28-20-32(45-3)33(46-4)21-29(28)36-35(42)24-8-6-5-7-9-24/h5-13,18-21H,14-17,22H2,1-4H3,(H,36,42)
InChIKeyGGYLNXOOXADNHX-UHFFFAOYSA-N
MW620.71 g/mol
LogP5.22
Rot. Bonds11

About N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide (PubChem CID 11433544) has the molecular formula C35H36N6O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide
PubChem CID11433544
Molecular FormulaC35H36N6O5
Molecular Weight620.71 g/mol
Exact Mass620.27
IUPAC NameN-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccccc4)n3)cc1)CC2
InChIInChI=1S/C35H36N6O5/c1-43-30-18-25-15-17-40(22-26(25)19-31(30)44-2)16-14-23-10-12-27(13-11-23)41-38-34(37-39-41)28-20-32(45-3)33(46-4)21-29(28)36-35(42)24-8-6-5-7-9-24/h5-13,18-21H,14-17,22H2,1-4H3,(H,36,42)
InChIKeyGGYLNXOOXADNHX-UHFFFAOYSA-N
XLogP5.22
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide?
The IUPAC name of N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide (CID 11433544) is N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide.
What is the SMILES notation for N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide?
The canonical SMILES for N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide is COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccccc4)n3)cc1)CC2.
What is the InChIKey of N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide?
The InChIKey is GGYLNXOOXADNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O5/c1-43-30-18-25-15-17-40(22-26(25)19-31(30)44-2)16-14-23-10-12-27(13-11-23)41-38-34(37-39-41)28-20-32(45-3)33(46-4)21-29(28)36-35(42)24-8-6-5-7-9-24/h5-13,18-21H,14-17,22H2,1-4H3,(H,36,42).
What are the key properties of N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide?
N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide has a molecular weight of 620.71 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]benzamide is sourced from PubChem (CID 11433544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).