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

C44H40N6O6 — CID 164981582

IUPACN-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCc5ccccc5)c(C)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIInChI=1S/C44H40N6O6/c1-28-21-36(45-44(52)42-25-37(51)34-11-7-8-12-38(34)56-42)35(24-39(28)55-27-30-9-5-4-6-10-30)43-46-48-50(47-43)33-15-13-29(14-16-33)17-19-49-20-18-31-22-40(53-2)41(54-3)23-32(31)26-49/h4-16,21-25H,17-20,26-27H2,1-3H3,(H,45,52)
InChIKeyFOJQGSLFKGFBTO-UHFFFAOYSA-N
MW748.84 g/mol
LogP7.19
Rot. Bonds12

About N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 164981582) has the molecular formula C44H40N6O6 and a molecular weight of 748.84 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]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide
PubChem CID164981582
Molecular FormulaC44H40N6O6
Molecular Weight748.84 g/mol
Exact Mass748.30
IUPAC NameN-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCc5ccccc5)c(C)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIInChI=1S/C44H40N6O6/c1-28-21-36(45-44(52)42-25-37(51)34-11-7-8-12-38(34)56-42)35(24-39(28)55-27-30-9-5-4-6-10-30)43-46-48-50(47-43)33-15-13-29(14-16-33)17-19-49-20-18-31-22-40(53-2)41(54-3)23-32(31)26-49/h4-16,21-25H,17-20,26-27H2,1-3H3,(H,45,52)
InChIKeyFOJQGSLFKGFBTO-UHFFFAOYSA-N
XLogP7.19
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.84
LogP ≤ 57.19
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]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide with MolForge

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Related Compounds

N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4-hydroxy-5-methoxyphenyl]-4-oxochromene-2-carboxamide
CID 136749738
N-[2-[2-[4-[2-[7-(2-imidazol-1-ylethoxy)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 163249269
N-[4,5-dimethyl-2-[2-[4-[2-(7-pyrrol-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]phenyl]-4-oxochromene-2-carboxamide
CID 170227532
N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]isoquinoline-1-carboxamide
CID 11468036
N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-imidazol-1-ylbenzamide
CID 164964947
N-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 155301675
N-[2-[2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-3-carboxamide
CID 155515357
quinolin-4-yl N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]carbamate
CID 67527363
N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide
CID 163415479
S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide
CID 165042394
S-(1,3-benzothiazol-2-yl) 4-oxochromene-2-carbothioate;2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylaniline;N-[2-[2-[4-[2-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethylphenyl]-4-oxochromene-2-carboxamide
CID 164951608
N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
CID 123636450

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]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-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]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide (CID 164981582) is N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-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]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-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]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCc5ccccc5)c(C)cc4NC(=O)c4cc(=O)c5ccccc5o4)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]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide?
The InChIKey is FOJQGSLFKGFBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N6O6/c1-28-21-36(45-44(52)42-25-37(51)34-11-7-8-12-38(34)56-42)35(24-39(28)55-27-30-9-5-4-6-10-30)43-46-48-50(47-43)33-15-13-29(14-16-33)17-19-49-20-18-31-22-40(53-2)41(54-3)23-32(31)26-49/h4-16,21-25H,17-20,26-27H2,1-3H3,(H,45,52).
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]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide?
N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 748.84 g/mol, XLogP of 7.19, 12 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]-5-methyl-4-phenylmethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 164981582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).