N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide

C23H20N6O3 — CID 167952633

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCn1c(=O)[nH]c(=O)c2ccc(C(=O)Nc3ccnc(N4CCc5ccccc5C4)c3)nc21
InChIInChI=1S/C23H20N6O3/c1-28-20-17(21(30)27-23(28)32)6-7-18(26-20)22(31)25-16-8-10-24-19(12-16)29-11-9-14-4-2-3-5-15(14)13-29/h2-8,10,12H,9,11,13H2,1H3,(H,24,25,31)(H,27,30,32)
InChIKeyPTEDGWXBFWKUCE-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.83
Rot. Bonds3

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide (PubChem CID 167952633) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
PubChem CID167952633
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCn1c(=O)[nH]c(=O)c2ccc(C(=O)Nc3ccnc(N4CCc5ccccc5C4)c3)nc21
InChIInChI=1S/C23H20N6O3/c1-28-20-17(21(30)27-23(28)32)6-7-18(26-20)22(31)25-16-8-10-24-19(12-16)29-11-9-14-4-2-3-5-15(14)13-29/h2-8,10,12H,9,11,13H2,1H3,(H,24,25,31)(H,27,30,32)
InChIKeyPTEDGWXBFWKUCE-UHFFFAOYSA-N
XLogP1.83
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]acetamide;hydrochloride
CID 141068267
N-(4-acetamidophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350716
N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109308059
N-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350691
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)pyridine-2-carboxamide
CID 109213889
N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-4-carboxamide
CID 109172428
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109371649
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 109192088
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylphenyl)pyridazine-3-carboxamide
CID 109121754
N-(3-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350735
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)pyridine-2-carboxamide
CID 109213884
N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350736

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide (CID 167952633) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide is Cn1c(=O)[nH]c(=O)c2ccc(C(=O)Nc3ccnc(N4CCc5ccccc5C4)c3)nc21.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is PTEDGWXBFWKUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-28-20-17(21(30)27-23(28)32)6-7-18(26-20)22(31)25-16-8-10-24-19(12-16)29-11-9-14-4-2-3-5-15(14)13-29/h2-8,10,12H,9,11,13H2,1H3,(H,24,25,31)(H,27,30,32).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-pyridinyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 167952633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).