tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C30H36N6O7 — CID 66753654

About tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753654) has the molecular formula C30H36N6O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753654
• Molecular Formula: C30H36N6O7
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.26
• IUPAC Name: tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-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(CC(=O)c1cccc3c1OCCO3)c(=O)n2C
• InChI: InChI=1S/C30H36N6O7/c1-6-7-14-35-23-25(32-27(35)34-13-9-10-19(17-34)31-28(39)43-30(2,3)4)33(5)29(40)36(26(23)38)18-21(37)20-11-8-12-22-24(20)42-16-15-41-22/h8,11-12,19H,9-10,13-18H2,1-5H3,(H,31,39)/t19-/m0/s1
• InChIKey: HTACRSYPEXPVPQ-IBGZPJMESA-N
• XLogP: 2.07
• TPSA: 138.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753654) is tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-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(CC(=O)c1cccc3c1OCCO3)c(=O)n2C.

What is the InChIKey of tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is HTACRSYPEXPVPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C30H36N6O7/c1-6-7-14-35-23-25(32-27(35)34-13-9-10-19(17-34)31-28(39)43-30(2,3)4)33(5)29(40)36(26(23)38)18-21(37)20-11-8-12-22-24(20)42-16-15-41-22/h8,11-12,19H,9-10,13-18H2,1-5H3,(H,31,39)/t19-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 592.65 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[7-but-2-ynyl-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoethyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).