(3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide

C22H30N4O3 — CID 93062627

About (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 93062627) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 93062627
• Molecular Formula: C22H30N4O3
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.23
• IUPAC Name: (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: CC(C)c1ccc(CNC(=O)[C@H]2CCCN(c3cc(=O)n(C)c(=O)n3C)C2)cc1
• InChI: InChI=1S/C22H30N4O3/c1-15(2)17-9-7-16(8-10-17)13-23-21(28)18-6-5-11-26(14-18)19-12-20(27)25(4)22(29)24(19)3/h7-10,12,15,18H,5-6,11,13-14H2,1-4H3,(H,23,28)/t18-/m0/s1
• InChIKey: KMVGXWMYLISBDI-SFHVURJKSA-N
• XLogP: 1.74
• TPSA: 76.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide (CID 93062627) is (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide is CC(C)c1ccc(CNC(=O)[C@H]2CCCN(c3cc(=O)n(C)c(=O)n3C)C2)cc1.

What is the InChIKey of (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is KMVGXWMYLISBDI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15(2)17-9-7-16(8-10-17)13-23-21(28)18-6-5-11-26(14-18)19-12-20(27)25(4)22(29)24(19)3/h7-10,12,15,18H,5-6,11,13-14H2,1-4H3,(H,23,28)/t18-/m0/s1.

What are the key properties of (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide?

(3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 93062627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).