(3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide

C28H41N5O6 — CID 66896946

About (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide

(3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide (PubChem CID 66896946) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide
• PubChem CID: 66896946
• Molecular Formula: C28H41N5O6
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.31
• IUPAC Name: (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide
• SMILES: COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc[nH]c(=O)c2C)C2CC2)c(=O)n(CCCOC)c1=O
• InChI: InChI=1S/C28H41N5O6/c1-19-22(9-11-30-25(19)34)23-8-10-29-16-24(23)27(36)33(21-6-7-21)18-20-17-31(12-4-14-38-2)28(37)32(26(20)35)13-5-15-39-3/h9,11,17,21,23-24,29H,4-8,10,12-16,18H2,1-3H3,(H,30,34)/t23-,24+/m1/s1
• InChIKey: JAMVNFSKMCXKPG-RPWUZVMVSA-N
• XLogP: 0.96
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide (CID 66896946) is (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc[nH]c(=O)c2C)C2CC2)c(=O)n(CCCOC)c1=O.

What is the InChIKey of (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide?

The InChIKey is JAMVNFSKMCXKPG-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-19-22(9-11-30-25(19)34)23-8-10-29-16-24(23)27(36)33(21-6-7-21)18-20-17-31(12-4-14-38-2)28(37)32(26(20)35)13-5-15-39-3/h9,11,17,21,23-24,29H,4-8,10,12-16,18H2,1-3H3,(H,30,34)/t23-,24+/m1/s1.

What are the key properties of (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide?

(3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 0.96, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(3-methyl-2-oxo-1H-pyridin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 66896946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).