methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate

C37H45N5O7 — CID 121303052

IUPACmethyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(CN(CC3CCN(Cc4ccccc4)CC3)C(=O)OC(C)(C)C)nccc2c(=O)n1Cc1ccc(OC)cc1OC
InChIInChI=1S/C37H45N5O7/c1-37(2,3)49-36(45)41(22-26-15-18-40(19-16-26)21-25-10-8-7-9-11-25)24-30-32-29(14-17-38-30)34(43)42(33(39-32)35(44)48-6)23-27-12-13-28(46-4)20-31(27)47-5/h7-14,17,20,26H,15-16,18-19,21-24H2,1-6H3
InChIKeyWCPGICHTYXORFT-UHFFFAOYSA-N
MW671.80 g/mol
LogP5.29
Rot. Bonds11

About methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate

methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate (PubChem CID 121303052) has the molecular formula C37H45N5O7 and a molecular weight of 671.80 g/mol. Its IUPAC name is methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate
PubChem CID121303052
Molecular FormulaC37H45N5O7
Molecular Weight671.80 g/mol
Exact Mass671.33
IUPAC Namemethyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(CN(CC3CCN(Cc4ccccc4)CC3)C(=O)OC(C)(C)C)nccc2c(=O)n1Cc1ccc(OC)cc1OC
InChIInChI=1S/C37H45N5O7/c1-37(2,3)49-36(45)41(22-26-15-18-40(19-16-26)21-25-10-8-7-9-11-25)24-30-32-29(14-17-38-30)34(43)42(33(39-32)35(44)48-6)23-27-12-13-28(46-4)20-31(27)47-5/h7-14,17,20,26H,15-16,18-19,21-24H2,1-6H3
InChIKeyWCPGICHTYXORFT-UHFFFAOYSA-N
XLogP5.29
TPSA125.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate?
The IUPAC name of methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate (CID 121303052) is methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate is COC(=O)c1nc2c(CN(CC3CCN(Cc4ccccc4)CC3)C(=O)OC(C)(C)C)nccc2c(=O)n1Cc1ccc(OC)cc1OC.
What is the InChIKey of methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate?
The InChIKey is WCPGICHTYXORFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O7/c1-37(2,3)49-36(45)41(22-26-15-18-40(19-16-26)21-25-10-8-7-9-11-25)24-30-32-29(14-17-38-30)34(43)42(33(39-32)35(44)48-6)23-27-12-13-28(46-4)20-31(27)47-5/h7-14,17,20,26H,15-16,18-19,21-24H2,1-6H3.
What are the key properties of methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate?
methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate has a molecular weight of 671.80 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[(1-benzylpiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrido[3,4-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 121303052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).