tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C41H44Cl2N6O6 — CID 156822526

About tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 156822526) has the molecular formula C41H44Cl2N6O6 and a molecular weight of 787.75 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 156822526
• Molecular Formula: C41H44Cl2N6O6
• Molecular Weight: 787.75 g/mol
• Exact Mass: 786.27
• IUPAC Name: tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H](C)O)cnc5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H44Cl2N6O6/c1-24(50)19-44-20-27-21-45-34-18-25(16-17-49(34)39(27)52)29-8-6-9-30(36(29)42)31-10-7-11-32(37(31)43)33-14-12-26(38(47-33)54-5)22-48(40(53)55-41(2,3)4)23-28-13-15-35(51)46-28/h6-12,14,16-18,21,24,28,44,50H,13,15,19-20,22-23H2,1-5H3,(H,46,51)/t24-,28+/m1/s1
• InChIKey: PNRJUPBBBZOPFV-YWEHKCAJSA-N
• XLogP: 6.89
• TPSA: 147.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.75
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 156822526) is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H](C)O)cnc5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is PNRJUPBBBZOPFV-YWEHKCAJSA-N. The full InChI is InChI=1S/C41H44Cl2N6O6/c1-24(50)19-44-20-27-21-45-34-18-25(16-17-49(34)39(27)52)29-8-6-9-30(36(29)42)31-10-7-11-32(37(31)43)33-14-12-26(38(47-33)54-5)22-48(40(53)55-41(2,3)4)23-28-13-15-35(51)46-28/h6-12,14,16-18,21,24,28,44,50H,13,15,19-20,22-23H2,1-5H3,(H,46,51)/t24-,28+/m1/s1.

What are the key properties of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 787.75 g/mol, XLogP of 6.89, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-4-oxopyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 156822526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).