tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate

C31H39N7O4 — CID 66723979

About tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66723979) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66723979
• Molecular Formula: C31H39N7O4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cccc3cccnc13)c(=O)n2C
• InChI: InChI=1S/C31H39N7O4/c1-20(2)14-17-37-25-26(34-28(37)36-16-9-13-23(19-36)33-29(40)42-31(3,4)5)35(6)30(41)38(27(25)39)18-22-11-7-10-21-12-8-15-32-24(21)22/h7-8,10-12,14-15,23H,9,13,16-19H2,1-6H3,(H,33,40)
• InChIKey: GNQIJABMLPULAY-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate (CID 66723979) is tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate is CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cccc3cccnc13)c(=O)n2C.

What is the InChIKey of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is GNQIJABMLPULAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-20(2)14-17-37-25-26(34-28(37)36-16-9-13-23(19-36)33-29(40)42-31(3,4)5)35(6)30(41)38(27(25)39)18-22-11-7-10-21-12-8-15-32-24(21)22/h7-8,10-12,14-15,23H,9,13,16-19H2,1-6H3,(H,33,40).

What are the key properties of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 573.70 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(quinolin-8-ylmethyl)purin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66723979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).