4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

C36H37N5O4 — CID 22225076

IUPAC4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-n3c(=O)ccc4c(C)nc(N5CCC(Cc6ccccc6)CC5)nc43)cc2)cc1OC
InChIInChI=1S/C36H37N5O4/c1-24-30-14-16-33(42)41(34(30)39-36(38-24)40-19-17-26(18-20-40)21-25-7-5-4-6-8-25)29-12-10-28(11-13-29)35(43)37-23-27-9-15-31(44-2)32(22-27)45-3/h4-16,22,26H,17-21,23H2,1-3H3,(H,37,43)
InChIKeyGXMCEQZNCWIKPD-UHFFFAOYSA-N
MW603.72 g/mol
LogP5.50
Rot. Bonds9

About 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (PubChem CID 22225076) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
PubChem CID22225076
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Name4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-n3c(=O)ccc4c(C)nc(N5CCC(Cc6ccccc6)CC5)nc43)cc2)cc1OC
InChIInChI=1S/C36H37N5O4/c1-24-30-14-16-33(42)41(34(30)39-36(38-24)40-19-17-26(18-20-40)21-25-7-5-4-6-8-25)29-12-10-28(11-13-29)35(43)37-23-27-9-15-31(44-2)32(22-27)45-3/h4-16,22,26H,17-21,23H2,1-3H3,(H,37,43)
InChIKeyGXMCEQZNCWIKPD-UHFFFAOYSA-N
XLogP5.50
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 22225225
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 22225359
4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
CID 22225176
4-benzyl-1-(3,4-dimethoxyphenyl)piperidine
CID 110452584
4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225088
1-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 51124631
N-(3,4-dimethoxyphenyl)-4-[4-methyl-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225231
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 46772568
4-[(4-benzylpiperidin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 46043518
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide
CID 22225186
2-(4-benzylpiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506198

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (CID 22225076) is 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(-n3c(=O)ccc4c(C)nc(N5CCC(Cc6ccccc6)CC5)nc43)cc2)cc1OC.
What is the InChIKey of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The InChIKey is GXMCEQZNCWIKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-24-30-14-16-33(42)41(34(30)39-36(38-24)40-19-17-26(18-20-40)21-25-7-5-4-6-8-25)29-12-10-28(11-13-29)35(43)37-23-27-9-15-31(44-2)32(22-27)45-3/h4-16,22,26H,17-21,23H2,1-3H3,(H,37,43).
What are the key properties of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide has a molecular weight of 603.72 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 22225076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).