methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate

C29H40IN4O3P — CID 170051868

About methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate

methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate (PubChem CID 170051868) has the molecular formula C29H40IN4O3P and a molecular weight of 650.54 g/mol. Its IUPAC name is methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate
• PubChem CID: 170051868
• Molecular Formula: C29H40IN4O3P
• Molecular Weight: 650.54 g/mol
• Exact Mass: 650.19
• IUPAC Name: methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate
• SMILES: COC(=O)[C@@H](c1cccnc1C1CC1)N1CC[C@@H]([C@@H](P)CCCCc2cc(OC)c3c(n2)N(I)CCC3)C1
• InChI: InChI=1S/C29H40IN4O3P/c1-36-24-17-21(32-28-22(24)9-6-15-34(28)30)7-3-4-10-25(38)20-13-16-33(18-20)27(29(35)37-2)23-8-5-14-31-26(23)19-11-12-19/h5,8,14,17,19-20,25,27H,3-4,6-7,9-13,15-16,18,38H2,1-2H3/t20-,25+,27-/m1/s1
• InChIKey: SPYFIDMVKAONLL-ZBKJKTKLSA-N
• XLogP: 5.66
• TPSA: 67.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate?

The IUPAC name of methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate (CID 170051868) is methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate.

What is the SMILES notation for methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate?

The canonical SMILES for methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate is COC(=O)[C@@H](c1cccnc1C1CC1)N1CC[C@@H]([C@@H](P)CCCCc2cc(OC)c3c(n2)N(I)CCC3)C1.

What is the InChIKey of methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate?

The InChIKey is SPYFIDMVKAONLL-ZBKJKTKLSA-N. The full InChI is InChI=1S/C29H40IN4O3P/c1-36-24-17-21(32-28-22(24)9-6-15-34(28)30)7-3-4-10-25(38)20-13-16-33(18-20)27(29(35)37-2)23-8-5-14-31-26(23)19-11-12-19/h5,8,14,17,19-20,25,27H,3-4,6-7,9-13,15-16,18,38H2,1-2H3/t20-,25+,27-/m1/s1.

What are the key properties of methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate?

methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate has a molecular weight of 650.54 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-(2-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[(1S)-5-(8-iodo-4-methoxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl)-1-phosphanylpentyl]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 170051868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).