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

C33H35ClN6O5 — CID 175347664

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

(3S)-1-[[8-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 175347664) has the molecular formula C33H35ClN6O5 and a molecular weight of 631.13 g/mol. Its IUPAC name is (3S)-1-[[8-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[[8-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid
• PubChem CID: 175347664
• Molecular Formula: C33H35ClN6O5
• Molecular Weight: 631.13 g/mol
• Exact Mass: 630.24
• IUPAC Name: (3S)-1-[[8-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3ccn4c(=O)c(CN5CCC[C@H](C(=O)O)C5)cnc4c3)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C33H35ClN6O5/c1-45-31-21(15-35-17-24-8-10-29(41)37-24)7-9-27(38-31)26-6-2-5-25(30(26)34)20-11-13-40-28(14-20)36-16-23(32(40)42)19-39-12-3-4-22(18-39)33(43)44/h2,5-7,9,11,13-14,16,22,24,35H,3-4,8,10,12,15,17-19H2,1H3,(H,37,41)(H,43,44)/t22-,24-/m0/s1
• InChIKey: CUAFOLKDJDGYRG-UPVQGACJSA-N
• XLogP: 3.75
• TPSA: 138.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.13
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-1-[[8-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid (CID 175347664) is (3S)-1-[[8-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3S)-1-[[8-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid is COc1nc(-c2cccc(-c3ccn4c(=O)c(CN5CCC[C@H](C(=O)O)C5)cnc4c3)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is CUAFOLKDJDGYRG-UPVQGACJSA-N. The full InChI is InChI=1S/C33H35ClN6O5/c1-45-31-21(15-35-17-24-8-10-29(41)37-24)7-9-27(38-31)26-6-2-5-25(30(26)34)20-11-13-40-28(14-20)36-16-23(32(40)42)19-39-12-3-4-22(18-39)33(43)44/h2,5-7,9,11,13-14,16,22,24,35H,3-4,8,10,12,15,17-19H2,1H3,(H,37,41)(H,43,44)/t22-,24-/m0/s1.

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

(3S)-1-[[8-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 631.13 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[8-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 175347664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).