(E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one

C36H46ClN7O2 — CID 172577082

About (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one

(E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one (PubChem CID 172577082) has the molecular formula C36H46ClN7O2 and a molecular weight of 644.26 g/mol. Its IUPAC name is (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one
• PubChem CID: 172577082
• Molecular Formula: C36H46ClN7O2
• Molecular Weight: 644.26 g/mol
• Exact Mass: 643.34
• IUPAC Name: (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one
• SMILES: CC(/C=C/C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1)N(C)C
• InChI: InChI=1S/C36H46ClN7O2/c1-26(40(2)3)12-13-32(45)41-20-22-42(23-21-41)34-28-14-19-43(31-11-5-9-27-8-4-10-29(37)33(27)31)24-30(28)38-35(39-34)46-25-36-15-6-17-44(36)18-7-16-36/h4-5,8-13,26H,6-7,14-25H2,1-3H3/b13-12+
• InChIKey: LIOYRXZANOLTLL-OUKQBFOZSA-N
• XLogP: 5.01
• TPSA: 68.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.26
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one?

The IUPAC name of (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one (CID 172577082) is (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one.

What is the SMILES notation for (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one?

The canonical SMILES for (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one is CC(/C=C/C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1)N(C)C.

What is the InChIKey of (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one?

The InChIKey is LIOYRXZANOLTLL-OUKQBFOZSA-N. The full InChI is InChI=1S/C36H46ClN7O2/c1-26(40(2)3)12-13-32(45)41-20-22-42(23-21-41)34-28-14-19-43(31-11-5-9-27-8-4-10-29(37)33(27)31)24-30(28)38-35(39-34)46-25-36-15-6-17-44(36)18-7-16-36/h4-5,8-13,26H,6-7,14-25H2,1-3H3/b13-12+.

What are the key properties of (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one?

(E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one has a molecular weight of 644.26 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[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]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one is sourced from PubChem (CID 172577082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).