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

C28H41N5O6 — CID 67062195

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

(3S,4R)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 67062195) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is (3S,4R)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• PubChem CID: 67062195
• Molecular Formula: C28H41N5O6
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.31
• IUPAC Name: (3S,4R)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• SMILES: COCCCn1cc(CN(C(=O)[C@@H]2CNCC[C@H]2c2ccn(C)c(=O)c2)C2CC2)c(=O)n(CCCOC)c1=O
• InChI: InChI=1S/C28H41N5O6/c1-30-13-9-20(16-25(30)34)23-8-10-29-17-24(23)27(36)33(22-6-7-22)19-21-18-31(11-4-14-38-2)28(37)32(26(21)35)12-5-15-39-3/h9,13,16,18,22-24,29H,4-8,10-12,14-15,17,19H2,1-3H3/t23-,24+/m0/s1
• InChIKey: MDNISGLMUKFHLW-BJKOFHAPSA-N
• XLogP: 0.67
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 67062195) is (3S,4R)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

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

The canonical SMILES for (3S,4R)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@@H]2CNCC[C@H]2c2ccn(C)c(=O)c2)C2CC2)c(=O)n(CCCOC)c1=O.

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

The InChIKey is MDNISGLMUKFHLW-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-30-13-9-20(16-25(30)34)23-8-10-29-17-24(23)27(36)33(22-6-7-22)19-21-18-31(11-4-14-38-2)28(37)32(26(21)35)12-5-15-39-3/h9,13,16,18,22-24,29H,4-8,10-12,14-15,17,19H2,1-3H3/t23-,24+/m0/s1.

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

(3S,4R)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 0.67, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[[1,3-bis(3-methoxypropyl)-2,4-dioxopyrimidin-5-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 67062195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).