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

C23H36N4O3 — CID 135916483

IUPACtert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C3CCCCC3)[nH]c(=O)c2C1
InChIInChI=1S/C23H36N4O3/c1-23(2,3)30-22(29)27-12-7-10-17(27)14-26-13-11-19-18(15-26)21(28)25-20(24-19)16-8-5-4-6-9-16/h16-17H,4-15H2,1-3H3,(H,24,25,28)
InChIKeyDQIFEYSLVXEGBN-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.58
Rot. Bonds3

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

tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 135916483) 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-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID135916483
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Nametert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C3CCCCC3)[nH]c(=O)c2C1
InChIInChI=1S/C23H36N4O3/c1-23(2,3)30-22(29)27-12-7-10-17(27)14-26-13-11-19-18(15-26)21(28)25-20(24-19)16-8-5-4-6-9-16/h16-17H,4-15H2,1-3H3,(H,24,25,28)
InChIKeyDQIFEYSLVXEGBN-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-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate with MolForge

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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-[2-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
CID 135865880
tert-butyl N-[1-[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]propan-2-yl]carbamate
CID 135916452
tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
CID 135916463
Tert-butyl 2-[(2-methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 135916467
Tert-butyl 2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 135916468
Tert-butyl 2-[(2-tert-butyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 135916469
Tert-butyl 2-[[4-oxo-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
CID 135916472
Tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 135916476
Tert-butyl 2-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 135916480
tert-butyl N-[1-(2-cyclohexyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]carbamate
CID 135920206
Tert-butyl 2-[(4-oxo-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
CID 135920219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (CID 135916483) is tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C3CCCCC3)[nH]c(=O)c2C1.
What is the InChIKey of tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is DQIFEYSLVXEGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-23(2,3)30-22(29)27-12-7-10-17(27)14-26-13-11-19-18(15-26)21(28)25-20(24-19)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-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-cyclohexyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-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-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135916483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).