N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide

C34H36N8O4 — CID 167255741

About N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide

N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide (PubChem CID 167255741) has the molecular formula C34H36N8O4 and a molecular weight of 620.71 g/mol. Its IUPAC name is N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide
• PubChem CID: 167255741
• Molecular Formula: C34H36N8O4
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.29
• IUPAC Name: N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide
• SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCCC4=O)C(=O)c4cnc5ccccc5c4)nc3)nc2n(C2CC2)c1=O
• InChI: InChI=1S/C34H36N8O4/c1-2-15-41-33(45)29-31(42(34(41)46)25-12-13-25)38-30(37-29)23-11-14-27(36-20-23)40(18-7-17-39-16-6-5-10-28(39)43)32(44)24-19-22-8-3-4-9-26(22)35-21-24/h3-4,8-9,11,14,19-21,25H,2,5-7,10,12-13,15-18H2,1H3,(H,37,38)
• InChIKey: VRJMWJMFDWQOMQ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 139.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide?

The IUPAC name of N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide (CID 167255741) is N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide.

What is the SMILES notation for N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide?

The canonical SMILES for N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide is CCCn1c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCCC4=O)C(=O)c4cnc5ccccc5c4)nc3)nc2n(C2CC2)c1=O.

What is the InChIKey of N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide?

The InChIKey is VRJMWJMFDWQOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O4/c1-2-15-41-33(45)29-31(42(34(41)46)25-12-13-25)38-30(37-29)23-11-14-27(36-20-23)40(18-7-17-39-16-6-5-10-28(39)43)32(44)24-19-22-8-3-4-9-26(22)35-21-24/h3-4,8-9,11,14,19-21,25H,2,5-7,10,12-13,15-18H2,1H3,(H,37,38).

What are the key properties of N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide?

N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide has a molecular weight of 620.71 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-cyclopropyl-2,6-dioxo-1-propyl-7H-purin-8-yl)-2-pyridinyl]-N-[3-(2-oxopiperidin-1-yl)propyl]quinoline-3-carboxamide is sourced from PubChem (CID 167255741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).