methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate

C28H39N4O2P — CID 170052183

About methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate

methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (PubChem CID 170052183) has the molecular formula C28H39N4O2P and a molecular weight of 494.62 g/mol. Its IUPAC name is methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate
• PubChem CID: 170052183
• Molecular Formula: C28H39N4O2P
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.28
• IUPAC Name: methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate
• SMILES: COC(=O)[C@H](c1cccnc1C1CC1)N1CCC(C(P)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C28H39N4O2P/c1-34-28(33)26(23-8-5-15-29-25(23)19-10-11-19)32-17-14-21(18-32)24(35)9-3-2-7-22-13-12-20-6-4-16-30-27(20)31-22/h5,8,12-13,15,19,21,24,26H,2-4,6-7,9-11,14,16-18,35H2,1H3,(H,30,31)/t21?,24?,26-/m0/s1
• InChIKey: NZOGUKUEHSUYFH-QVKCHMKDSA-N
• XLogP: 4.90
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The IUPAC name of methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate (CID 170052183) is methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate.

What is the SMILES notation for methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The canonical SMILES for methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate is COC(=O)[C@H](c1cccnc1C1CC1)N1CCC(C(P)CCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

The InChIKey is NZOGUKUEHSUYFH-QVKCHMKDSA-N. The full InChI is InChI=1S/C28H39N4O2P/c1-34-28(33)26(23-8-5-15-29-25(23)19-10-11-19)32-17-14-21(18-32)24(35)9-3-2-7-22-13-12-20-6-4-16-30-27(20)31-22/h5,8,12-13,15,19,21,24,26H,2-4,6-7,9-11,14,16-18,35H2,1H3,(H,30,31)/t21?,24?,26-/m0/s1.

What are the key properties of methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate?

methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate has a molecular weight of 494.62 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-cyclopropyl-3-pyridinyl)-2-[3-[1-phosphanyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 170052183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).