tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C29H34N8O4 — CID 66753577

About tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753577) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753577
• Molecular Formula: C29H34N8O4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.27
• IUPAC Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1ccc3ncccc3n1)c(=O)n2C
• InChI: InChI=1S/C29H34N8O4/c1-6-7-16-36-23-24(33-26(36)35-15-9-10-19(17-35)32-27(39)41-29(2,3)4)34(5)28(40)37(25(23)38)18-20-12-13-21-22(31-20)11-8-14-30-21/h8,11-14,19H,9-10,15-18H2,1-5H3,(H,32,39)/t19-/m1/s1
• InChIKey: XVPQSFBSKCSQJY-LJQANCHMSA-N
• XLogP: 2.40
• TPSA: 129.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753577) is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1ccc3ncccc3n1)c(=O)n2C.

What is the InChIKey of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is XVPQSFBSKCSQJY-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-6-7-16-36-23-24(33-26(36)35-15-9-10-19(17-35)32-27(39)41-29(2,3)4)34(5)28(40)37(25(23)38)18-20-12-13-21-22(31-20)11-8-14-30-21/h8,11-14,19H,9-10,15-18H2,1-5H3,(H,32,39)/t19-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 558.64 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).