(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C39H46ClN7O5 — CID 170138745

About (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170138745) has the molecular formula C39H46ClN7O5 and a molecular weight of 728.29 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170138745
• Molecular Formula: C39H46ClN7O5
• Molecular Weight: 728.29 g/mol
• Exact Mass: 727.32
• IUPAC Name: (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H]4CCC(O)N4)nc3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H46ClN7O5/c1-22-37(47-39(51-3)32(43-22)21-42-20-25-12-17-35(49)45-25)52-33-15-13-27-26(6-4-7-28(27)33)29-8-5-9-30(36(29)40)31-14-10-23(38(46-31)50-2)18-41-19-24-11-16-34(48)44-24/h4-10,14,24-25,33,35,41-42,45,49H,11-13,15-21H2,1-3H3,(H,44,48)/t24-,25-,33-,35?/m0/s1
• InChIKey: RCEPDRCAOBZJBV-VAASTZSFSA-N
• XLogP: 4.78
• TPSA: 151.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.29
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170138745) is (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CNC[C@@H]4CCC(O)N4)nc3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is RCEPDRCAOBZJBV-VAASTZSFSA-N. The full InChI is InChI=1S/C39H46ClN7O5/c1-22-37(47-39(51-3)32(43-22)21-42-20-25-12-17-35(49)45-25)52-33-15-13-27-26(6-4-7-28(27)33)29-8-5-9-30(36(29)40)31-14-10-23(38(46-31)50-2)18-41-19-24-11-16-34(48)44-24/h4-10,14,24-25,33,35,41-42,45,49H,11-13,15-21H2,1-3H3,(H,44,48)/t24-,25-,33-,35?/m0/s1.

What are the key properties of (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 728.29 g/mol, XLogP of 4.78, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-chloro-3-[(1S)-1-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-3-methylpyrazin-2-yl]oxy-2,3-dihydro-1H-inden-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170138745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).