tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate

C32H40N8O3 — CID 166451368

About tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate

tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate (PubChem CID 166451368) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate
• PubChem CID: 166451368
• Molecular Formula: C32H40N8O3
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.32
• IUPAC Name: tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CCc1ccccc1)C1CCN(c2ncc3c(-c4cn[nH]n4)cc(=O)n(C4CCCC4)c3n2)CC1
• InChI: InChI=1S/C32H40N8O3/c1-32(2,3)43-31(42)39(18-13-22-9-5-4-6-10-22)23-14-16-38(17-15-23)30-33-20-26-25(27-21-34-37-36-27)19-28(41)40(29(26)35-30)24-11-7-8-12-24/h4-6,9-10,19-21,23-24H,7-8,11-18H2,1-3H3,(H,34,36,37)
• InChIKey: FLOLGEMHUYZKPT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate?

The IUPAC name of tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate (CID 166451368) is tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate.

What is the SMILES notation for tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate?

The canonical SMILES for tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate is CC(C)(C)OC(=O)N(CCc1ccccc1)C1CCN(c2ncc3c(-c4cn[nH]n4)cc(=O)n(C4CCCC4)c3n2)CC1.

What is the InChIKey of tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate?

The InChIKey is FLOLGEMHUYZKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-32(2,3)43-31(42)39(18-13-22-9-5-4-6-10-22)23-14-16-38(17-15-23)30-33-20-26-25(27-21-34-37-36-27)19-28(41)40(29(26)35-30)24-11-7-8-12-24/h4-6,9-10,19-21,23-24H,7-8,11-18H2,1-3H3,(H,34,36,37).

What are the key properties of tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate?

tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate has a molecular weight of 584.73 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[8-cyclopentyl-7-oxo-5-(2H-triazol-4-yl)pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 166451368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).