3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

C25H25N3O4 — CID 3239693

IUPAC3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCc3ccccn3)c3ccccc3C(=O)N2C)cc1OC
InChIInChI=1S/C25H25N3O4/c1-28-23(16-11-12-20(31-2)21(14-16)32-3)22(18-9-4-5-10-19(18)25(28)30)24(29)27-15-17-8-6-7-13-26-17/h4-14,22-23H,15H2,1-3H3,(H,27,29)
InChIKeyWVBNINPRELCVIX-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.33
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 3239693) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID3239693
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCc3ccccn3)c3ccccc3C(=O)N2C)cc1OC
InChIInChI=1S/C25H25N3O4/c1-28-23(16-11-12-20(31-2)21(14-16)32-3)22(18-9-4-5-10-19(18)25(28)30)24(29)27-15-17-8-6-7-13-26-17/h4-14,22-23H,15H2,1-3H3,(H,27,29)
InChIKeyWVBNINPRELCVIX-UHFFFAOYSA-N
XLogP3.33
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 148201
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CID 10294813
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CID 10408514
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CID 15511440
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CID 59743926
CID 24896566
CID 24896566
CID 24960308
CID 24960308
CID 25060899
CID 25060899
CID 44568608
CID 44568608
CID 46195690
CID 46195690
CID 164614014
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CID 164628729
CID 164628729

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 3239693) is 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)NCc3ccccn3)c3ccccc3C(=O)N2C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WVBNINPRELCVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-28-23(16-11-12-20(31-2)21(14-16)32-3)22(18-9-4-5-10-19(18)25(28)30)24(29)27-15-17-8-6-7-13-26-17/h4-14,22-23H,15H2,1-3H3,(H,27,29).
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 3239693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).