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

C22H33N5O3 — CID 135916472

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C3=NCCCC3)[nH]c(=O)c2C1
InChIInChI=1S/C22H33N5O3/c1-22(2,3)30-21(29)27-11-6-7-15(27)13-26-12-9-17-16(14-26)20(28)25-19(24-17)18-8-4-5-10-23-18/h15H,4-14H2,1-3H3,(H,24,25,28)
InChIKeyUHKHWBJXGWCVPA-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.50
Rot. Bonds3

About 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

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 (PubChem CID 135916472) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135916472
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C3=NCCCC3)[nH]c(=O)c2C1
InChIInChI=1S/C22H33N5O3/c1-22(2,3)30-21(29)27-11-6-7-15(27)13-26-12-9-17-16(14-26)20(28)25-19(24-17)18-8-4-5-10-23-18/h15H,4-14H2,1-3H3,(H,24,25,28)
InChIKeyUHKHWBJXGWCVPA-UHFFFAOYSA-N
XLogP2.50
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

Tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
CID 135916470
Tert-butyl 2-[[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate
CID 135920232
tert-butyl (2R,4R)-2-methyl-4-(2-methyl-4,7-dioxo-3H-pyrido[4,3-d]pyrimidin-6-yl)pyrrolidine-1-carboxylate
CID 169027561
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-(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)propan-2-yl]carbamate
CID 135916456
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-methylsulfanyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 135916466
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-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 135916473
Tert-butyl 2-[(4-oxo-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
CID 135916476

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(C3=NCCCC3)[nH]c(=O)c2C1.
What is the InChIKey of 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?
The InChIKey is UHKHWBJXGWCVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-22(2,3)30-21(29)27-11-6-7-15(27)13-26-12-9-17-16(14-26)20(28)25-19(24-17)18-8-4-5-10-23-18/h15H,4-14H2,1-3H3,(H,24,25,28).
What are the key properties of 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?
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 has a molecular weight of 415.54 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135916472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).