2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile

C37H47ClN7O5P — CID 169127721

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile (PubChem CID 169127721) has the molecular formula C37H47ClN7O5P and a molecular weight of 736.25 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile
• PubChem CID: 169127721
• Molecular Formula: C37H47ClN7O5P
• Molecular Weight: 736.25 g/mol
• Exact Mass: 735.31
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile
• SMILES: CCOP(=O)(CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N)OCC
• InChI: InChI=1S/C37H47ClN7O5P/c1-3-49-51(47,50-4-2)25-33(46)45-22-21-43(23-28(45)13-17-39)35-29-14-20-42(32-12-6-10-27-9-5-11-30(38)34(27)32)24-31(29)40-36(41-35)48-26-37-15-7-18-44(37)19-8-16-37/h5-6,9-12,28H,3-4,7-8,13-16,18-26H2,1-2H3/t28-/m0/s1
• InChIKey: WIPTWCHTBQPPFP-NDEPHWFRSA-N
• XLogP: 6.05
• TPSA: 124.36 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.25
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile (CID 169127721) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile is CCOP(=O)(CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N)OCC.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile?

The InChIKey is WIPTWCHTBQPPFP-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H47ClN7O5P/c1-3-49-51(47,50-4-2)25-33(46)45-22-21-43(23-28(45)13-17-39)35-29-14-20-42(32-12-6-10-27-9-5-11-30(38)34(27)32)24-31(29)40-36(41-35)48-26-37-15-7-18-44(37)19-8-16-37/h5-6,9-12,28H,3-4,7-8,13-16,18-26H2,1-2H3/t28-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile has a molecular weight of 736.25 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).