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

C33H36N8O4 — CID 68603105

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

tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 68603105) has the molecular formula C33H36N8O4 and a molecular weight of 608.70 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 68603105
• Molecular Formula: C33H36N8O4
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.29
• IUPAC Name: tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc3ncccc3c3ccccc13)c(=O)n2C
• InChI: InChI=1S/C33H36N8O4/c1-6-7-18-40-26-28(37-30(40)39-17-11-12-21(19-39)35-31(43)45-33(2,3)4)38(5)32(44)41(29(26)42)20-25-23-14-9-8-13-22(23)24-15-10-16-34-27(24)36-25/h8-10,13-16,21H,11-12,17-20H2,1-5H3,(H,35,43)
• InChIKey: PEGYDSDFSTVKDP-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 129.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 68603105) is tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc3ncccc3c3ccccc13)c(=O)n2C.

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

The InChIKey is PEGYDSDFSTVKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O4/c1-6-7-18-40-26-28(37-30(40)39-17-11-12-21(19-39)35-31(43)45-33(2,3)4)38(5)32(44)41(29(26)42)20-25-23-14-9-8-13-22(23)24-15-10-16-34-27(24)36-25/h8-10,13-16,21H,11-12,17-20H2,1-5H3,(H,35,43).

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

tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 608.70 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-(benzo[c][1,8]naphthyridin-6-ylmethyl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 68603105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).