[8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

C38H37Cl2N7O6 — CID 166692955

About [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

[8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (PubChem CID 166692955) has the molecular formula C38H37Cl2N7O6 and a molecular weight of 758.66 g/mol. Its IUPAC name is [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• PubChem CID: 166692955
• Molecular Formula: C38H37Cl2N7O6
• Molecular Weight: 758.66 g/mol
• Exact Mass: 757.22
• IUPAC Name: [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN(C[C@@H]6CCC(=O)N6)C(=O)O)cnc5c4)c3Cl)c2Cl)ccc1CNCCNC(C)=O
• InChI: InChI=1S/C38H37Cl2N7O6/c1-22(48)42-15-14-41-18-24-9-11-31(45-36(24)53-2)30-8-4-7-29(35(30)40)28-6-3-5-27(34(28)39)23-13-16-47-32(17-23)43-19-25(37(47)50)20-46(38(51)52)21-26-10-12-33(49)44-26/h3-9,11,13,16-17,19,26,41H,10,12,14-15,18,20-21H2,1-2H3,(H,42,48)(H,44,49)(H,51,52)/t26-/m0/s1
• InChIKey: BJCMHSAGZXCYEK-SANMLTNESA-N
• XLogP: 5.39
• TPSA: 167.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.66
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The IUPAC name of [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (CID 166692955) is [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

What is the SMILES notation for [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The canonical SMILES for [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN(C[C@@H]6CCC(=O)N6)C(=O)O)cnc5c4)c3Cl)c2Cl)ccc1CNCCNC(C)=O.

What is the InChIKey of [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The InChIKey is BJCMHSAGZXCYEK-SANMLTNESA-N. The full InChI is InChI=1S/C38H37Cl2N7O6/c1-22(48)42-15-14-41-18-24-9-11-31(45-36(24)53-2)30-8-4-7-29(35(30)40)28-6-3-5-27(34(28)39)23-13-16-47-32(17-23)43-19-25(37(47)50)20-46(38(51)52)21-26-10-12-33(49)44-26/h3-9,11,13,16-17,19,26,41H,10,12,14-15,18,20-21H2,1-2H3,(H,42,48)(H,44,49)(H,51,52)/t26-/m0/s1.

What are the key properties of [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

[8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid has a molecular weight of 758.66 g/mol, XLogP of 5.39, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[3-[3-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 166692955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).