1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide

C41H41ClN6O3 — CID 168723253

About 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide

1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide (PubChem CID 168723253) has the molecular formula C41H41ClN6O3 and a molecular weight of 701.27 g/mol. Its IUPAC name is 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 168723253
• Molecular Formula: C41H41ClN6O3
• Molecular Weight: 701.27 g/mol
• Exact Mass: 700.29
• IUPAC Name: 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(-c2ccn3c(=O)c(CNC[C@H]4CCC(=O)N4)cnc3c2)cccc1-c1cccc(-c2ccc3c(c2)C[C@@H](N2CCCC2C(N)=O)C3)c1Cl
• InChI: InChI=1S/C41H41ClN6O3/c1-24-32(27-14-16-48-37(20-27)45-22-29(41(48)51)21-44-23-30-12-13-38(49)46-30)5-2-6-33(24)35-8-3-7-34(39(35)42)26-11-10-25-18-31(19-28(25)17-26)47-15-4-9-36(47)40(43)50/h2-3,5-8,10-11,14,16-17,20,22,30-31,36,44H,4,9,12-13,15,18-19,21,23H2,1H3,(H2,43,50)(H,46,49)/t30-,31+,36?/m1/s1
• InChIKey: WKHROLCKBLZQJR-VIUHWDBJSA-N
• XLogP: 5.44
• TPSA: 121.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.27
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide (CID 168723253) is 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide is Cc1c(-c2ccn3c(=O)c(CNC[C@H]4CCC(=O)N4)cnc3c2)cccc1-c1cccc(-c2ccc3c(c2)C[C@@H](N2CCCC2C(N)=O)C3)c1Cl.

What is the InChIKey of 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is WKHROLCKBLZQJR-VIUHWDBJSA-N. The full InChI is InChI=1S/C41H41ClN6O3/c1-24-32(27-14-16-48-37(20-27)45-22-29(41(48)51)21-44-23-30-12-13-38(49)46-30)5-2-6-33(24)35-8-3-7-34(39(35)42)26-11-10-25-18-31(19-28(25)17-26)47-15-4-9-36(47)40(43)50/h2-3,5-8,10-11,14,16-17,20,22,30-31,36,44H,4,9,12-13,15,18-19,21,23H2,1H3,(H2,43,50)(H,46,49)/t30-,31+,36?/m1/s1.

What are the key properties of 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide?

1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 701.27 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168723253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).