N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide

C23H23N3O4 — CID 42286128

IUPACN-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESCC1(C)CC(=O)C=C(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)O1
InChIInChI=1S/C23H23N3O4/c1-23(2)13-18(27)12-20(30-23)22(29)26-10-8-15-6-7-17(11-16(15)14-26)25-21(28)19-5-3-4-9-24-19/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,25,28)
InChIKeyOYGRIIQRWIFIDT-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.87
Rot. Bonds3

About N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide

N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (PubChem CID 42286128) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
PubChem CID42286128
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
SMILESCC1(C)CC(=O)C=C(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)O1
InChIInChI=1S/C23H23N3O4/c1-23(2)13-18(27)12-20(30-23)22(29)26-10-8-15-6-7-17(11-16(15)14-26)25-21(28)19-5-3-4-9-24-19/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,25,28)
InChIKeyOYGRIIQRWIFIDT-UHFFFAOYSA-N
XLogP2.87
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[2-(1-ethylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 72891891
N-[2-(1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 42403418
N-[2-[(2S)-2-(tetrazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 72867790
N-[2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 26396409
N-[2-(2,5-dimethylthiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 25297404
[6-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
CID 135359074
6-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-one
CID 42196447
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109087925
N-(9H-fluoren-2-yl)pyridine-2-carboxamide
CID 24637018
N-[2-(5-amino-7-fluoroimidazo[1,2-c]quinazoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]pyridine-2-carboxamide
CID 138689596
3,4-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943248
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The IUPAC name of N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide (CID 42286128) is N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is CC1(C)CC(=O)C=C(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)O1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
The InChIKey is OYGRIIQRWIFIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-23(2)13-18(27)12-20(30-23)22(29)26-10-8-15-6-7-17(11-16(15)14-26)25-21(28)19-5-3-4-9-24-19/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide?
N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 42286128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).