4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide

C29H29N5O3 — CID 22225411

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1nc(N2CCc3ccccc3C2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C29H29N5O3/c1-19-25-12-13-26(35)34(23-10-8-21(9-11-23)28(36)30-17-24-7-4-16-37-24)27(25)32-29(31-19)33-15-14-20-5-2-3-6-22(20)18-33/h2-3,5-6,8-13,24H,4,7,14-18H2,1H3,(H,30,36)
InChIKeyMKWLZKHBRCDUIB-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.56
Rot. Bonds5

About 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 22225411) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID22225411
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1nc(N2CCc3ccccc3C2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C29H29N5O3/c1-19-25-12-13-26(35)34(23-10-8-21(9-11-23)28(36)30-17-24-7-4-16-37-24)27(25)32-29(31-19)33-15-14-20-5-2-3-6-22(20)18-33/h2-3,5-6,8-13,24H,4,7,14-18H2,1H3,(H,30,36)
InChIKeyMKWLZKHBRCDUIB-UHFFFAOYSA-N
XLogP3.56
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide
CID 22225186
4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
CID 22225428
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
CID 42670044
4-[4-methyl-7-oxo-2-(4-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 10459691
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 3428509
N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide
CID 22225256
4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225342
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764
N-[[(2S)-oxolan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 94812050
N-[[(2R)-oxolan-2-yl]methyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 94812051
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 3894665
4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 44763707

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide (CID 22225411) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide is Cc1nc(N2CCc3ccccc3C2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCC2CCCO2)cc1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is MKWLZKHBRCDUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-19-25-12-13-26(35)34(23-10-8-21(9-11-23)28(36)30-17-24-7-4-16-37-24)27(25)32-29(31-19)33-15-14-20-5-2-3-6-22(20)18-33/h2-3,5-6,8-13,24H,4,7,14-18H2,1H3,(H,30,36).
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide?
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 495.58 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 22225411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).