4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide

C34H35N7O4 — CID 57384749

About 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide

4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 57384749) has the molecular formula C34H35N7O4 and a molecular weight of 605.70 g/mol. Its IUPAC name is 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide
• PubChem CID: 57384749
• Molecular Formula: C34H35N7O4
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.28
• IUPAC Name: 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide
• SMILES: COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
• InChI: InChI=1S/C34H35N7O4/c1-23-6-5-17-35-28(23)21-39-18-15-34(16-19-39)32(43)40(33(44)41(34)29-20-30(45-4)37-22-36-29)27-13-11-25(12-14-27)24-7-9-26(10-8-24)31(42)38(2)3/h5-14,17,20,22H,15-16,18-19,21H2,1-4H3
• InChIKey: RDZUCMBSXVPKNU-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 112.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide (CID 57384749) is 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide is COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1.

What is the InChIKey of 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide?

The InChIKey is RDZUCMBSXVPKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O4/c1-23-6-5-17-35-28(23)21-39-18-15-34(16-19-39)32(43)40(33(44)41(34)29-20-30(45-4)37-22-36-29)27-13-11-25(12-14-27)24-7-9-26(10-8-24)31(42)38(2)3/h5-14,17,20,22H,15-16,18-19,21H2,1-4H3.

What are the key properties of 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide?

4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 605.70 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(6-methoxypyrimidin-4-yl)-8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 57384749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).