[6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

C39H39Cl2N7O7 — CID 166692979

About [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid

[6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (PubChem CID 166692979) has the molecular formula C39H39Cl2N7O7 and a molecular weight of 788.69 g/mol. Its IUPAC name is [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• PubChem CID: 166692979
• Molecular Formula: C39H39Cl2N7O7
• Molecular Weight: 788.69 g/mol
• Exact Mass: 787.23
• IUPAC Name: [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid
• SMILES: CNC(=O)CC(O)CNCc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CN(C[C@@H]6CCC(=O)N6)C(=O)O)c(OC)n5)c4Cl)c3Cl)ccn2c1=O
• InChI: InChI=1S/C39H39Cl2N7O7/c1-42-34(51)16-26(49)19-43-17-24-18-44-32-15-22(13-14-48(32)38(24)52)27-5-3-6-28(35(27)40)29-7-4-8-30(36(29)41)31-11-9-23(37(46-31)55-2)20-47(39(53)54)21-25-10-12-33(50)45-25/h3-9,11,13-15,18,25-26,43,49H,10,12,16-17,19-21H2,1-2H3,(H,42,51)(H,45,50)(H,53,54)/t25-,26?/m0/s1
• InChIKey: JYLNBJNHLYXLBO-PMCHYTPCSA-N
• XLogP: 4.75
• TPSA: 187.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.69
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The IUPAC name of [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid (CID 166692979) is [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid.

What is the SMILES notation for [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The canonical SMILES for [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is CNC(=O)CC(O)CNCc1cnc2cc(-c3cccc(-c4cccc(-c5ccc(CN(C[C@@H]6CCC(=O)N6)C(=O)O)c(OC)n5)c4Cl)c3Cl)ccn2c1=O.

What is the InChIKey of [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

The InChIKey is JYLNBJNHLYXLBO-PMCHYTPCSA-N. The full InChI is InChI=1S/C39H39Cl2N7O7/c1-42-34(51)16-26(49)19-43-17-24-18-44-32-15-22(13-14-48(32)38(24)52)27-5-3-6-28(35(27)40)29-7-4-8-30(36(29)41)31-11-9-23(37(46-31)55-2)20-47(39(53)54)21-25-10-12-33(50)45-25/h3-9,11,13-15,18,25-26,43,49H,10,12,16-17,19-21H2,1-2H3,(H,42,51)(H,45,50)(H,53,54)/t25-,26?/m0/s1.

What are the key properties of [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid?

[6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid has a molecular weight of 788.69 g/mol, XLogP of 4.75, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-3-[2-chloro-3-[3-[[[2-hydroxy-4-(methylamino)-4-oxobutyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 166692979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).