tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate

C23H36N4O3 — CID 135920226

IUPACtert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1
InChIInChI=1S/C23H36N4O3/c1-23(2,3)30-22(29)27-12-7-10-17(27)14-26-13-11-18-19(15-26)24-20(25-21(18)28)16-8-5-4-6-9-16/h16-17H,4-15H2,1-3H3,(H,24,25,28)
InChIKeyLBUMESPLYRFEPM-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 135920226) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID135920226
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Nametert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1
InChIInChI=1S/C23H36N4O3/c1-23(2,3)30-22(29)27-12-7-10-17(27)14-26-13-11-18-19(15-26)24-20(25-21(18)28)16-8-5-4-6-9-16/h16-17H,4-15H2,1-3H3,(H,24,25,28)
InChIKeyLBUMESPLYRFEPM-UHFFFAOYSA-N
XLogP3.58
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

7-Cyclohexyl-2-(1-propanoylpyrrolidin-3-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796967
tert-butyl N-[1-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)cyclohexyl]azetidin-3-yl]carbamate
CID 136102109
tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate
CID 137250376
tert-butyl (1R,9R,10S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate
CID 137250378
tert-butyl (1R,10S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate
CID 137250379
7-(Cyclohexylmethyl)-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865774
7-(Cyclohexylmethyl)-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865785
tert-butyl N-[2-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
CID 135865880
2-Cyclohexyl-7-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866000
7-Butyl-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866040
2-Cyclohexyl-7-(ethoxymethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866120
2-Cyclohexyl-7-(2-methylpropyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate (CID 135920226) is tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CCc2c(nc(C3CCCCC3)[nH]c2=O)C1.
What is the InChIKey of tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LBUMESPLYRFEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-23(2,3)30-22(29)27-12-7-10-17(27)14-26-13-11-18-19(15-26)24-20(25-21(18)28)16-8-5-4-6-9-16/h16-17H,4-15H2,1-3H3,(H,24,25,28).
What are the key properties of tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 416.57 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135920226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).