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

C34H35N7O5 — CID 11411005

IUPACN-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cccnc4)n3)cc1)CC2
InChIInChI=1S/C34H35N7O5/c1-43-29-16-23-12-15-40(21-25(23)17-30(29)44-2)14-11-22-7-9-26(10-8-22)41-38-33(37-39-41)27-18-31(45-3)32(46-4)19-28(27)36-34(42)24-6-5-13-35-20-24/h5-10,13,16-20H,11-12,14-15,21H2,1-4H3,(H,36,42)
InChIKeyKXSJNTHMBIVWDC-UHFFFAOYSA-N
MW621.70 g/mol
LogP4.61
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]pyridine-3-carboxamide

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]pyridine-3-carboxamide (PubChem CID 11411005) has the molecular formula C34H35N7O5 and a molecular weight of 621.70 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]pyridine-3-carboxamide.

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]pyridine-3-carboxamide
PubChem CID11411005
Molecular FormulaC34H35N7O5
Molecular Weight621.70 g/mol
Exact Mass621.27
IUPAC NameN-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cccnc4)n3)cc1)CC2
InChIInChI=1S/C34H35N7O5/c1-43-29-16-23-12-15-40(21-25(23)17-30(29)44-2)14-11-22-7-9-26(10-8-22)41-38-33(37-39-41)27-18-31(45-3)32(46-4)19-28(27)36-34(42)24-6-5-13-35-20-24/h5-10,13,16-20H,11-12,14-15,21H2,1-4H3,(H,36,42)
InChIKeyKXSJNTHMBIVWDC-UHFFFAOYSA-N
XLogP4.61
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]pyridine-3-carboxamide with MolForge

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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]pyridine-3-carboxamide?
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]pyridine-3-carboxamide (CID 11411005) is N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]pyridine-3-carboxamide.
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]pyridine-3-carboxamide?
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]pyridine-3-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cccnc4)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]pyridine-3-carboxamide?
The InChIKey is KXSJNTHMBIVWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O5/c1-43-29-16-23-12-15-40(21-25(23)17-30(29)44-2)14-11-22-7-9-26(10-8-22)41-38-33(37-39-41)27-18-31(45-3)32(46-4)19-28(27)36-34(42)24-6-5-13-35-20-24/h5-10,13,16-20H,11-12,14-15,21H2,1-4H3,(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]pyridine-3-carboxamide?
N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]pyridine-3-carboxamide has a molecular weight of 621.70 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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]pyridine-3-carboxamide is sourced from PubChem (CID 11411005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).