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-[(E)-4-morpholin-4-ylpent-2-enoyl]piperazin-2-yl]acetonitrile

C40H49ClN8O3 — CID 172577008

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-[(E)-4-morpholin-4-ylpent-2-enoyl]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-[(E)-4-morpholin-4-ylpent-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 172577008) has the molecular formula C40H49ClN8O3 and a molecular weight of 725.34 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-[(E)-4-morpholin-4-ylpent-2-enoyl]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-[(E)-4-morpholin-4-ylpent-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 172577008
• Molecular Formula: C40H49ClN8O3
• Molecular Weight: 725.34 g/mol
• Exact Mass: 724.36
• 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-[(E)-4-morpholin-4-ylpent-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CC(/C=C/C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N)N1CCOCC1
• InChI: InChI=1S/C40H49ClN8O3/c1-29(45-22-24-51-25-23-45)10-11-36(50)49-21-20-47(26-31(49)12-16-42)38-32-13-19-46(35-9-3-7-30-6-2-8-33(41)37(30)35)27-34(32)43-39(44-38)52-28-40-14-4-17-48(40)18-5-15-40/h2-3,6-11,29,31H,4-5,12-15,17-28H2,1H3/b11-10+/t29?,31-/m0/s1
• InChIKey: PETVDGUXUUXGTM-YBLILLMRSA-N
• XLogP: 5.06
• TPSA: 101.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.34
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[(E)-4-morpholin-4-ylpent-2-enoyl]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-[(E)-4-morpholin-4-ylpent-2-enoyl]piperazin-2-yl]acetonitrile (CID 172577008) 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-[(E)-4-morpholin-4-ylpent-2-enoyl]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-[(E)-4-morpholin-4-ylpent-2-enoyl]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-[(E)-4-morpholin-4-ylpent-2-enoyl]piperazin-2-yl]acetonitrile is CC(/C=C/C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N)N1CCOCC1.

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-[(E)-4-morpholin-4-ylpent-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is PETVDGUXUUXGTM-YBLILLMRSA-N. The full InChI is InChI=1S/C40H49ClN8O3/c1-29(45-22-24-51-25-23-45)10-11-36(50)49-21-20-47(26-31(49)12-16-42)38-32-13-19-46(35-9-3-7-30-6-2-8-33(41)37(30)35)27-34(32)43-39(44-38)52-28-40-14-4-17-48(40)18-5-15-40/h2-3,6-11,29,31H,4-5,12-15,17-28H2,1H3/b11-10+/t29?,31-/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-[(E)-4-morpholin-4-ylpent-2-enoyl]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-[(E)-4-morpholin-4-ylpent-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 725.34 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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-[(E)-4-morpholin-4-ylpent-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 172577008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).