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

C38H42Cl2N6O5 — CID 142459714

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

(5S)-5-[[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 142459714) has the molecular formula C38H42Cl2N6O5 and a molecular weight of 733.70 g/mol. Its IUPAC name is (5S)-5-[[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 142459714
• Molecular Formula: C38H42Cl2N6O5
• Molecular Weight: 733.70 g/mol
• Exact Mass: 732.26
• IUPAC Name: (5S)-5-[[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(-c5cnc(CN[C@@H]6CCC[C@@H]6O)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H42Cl2N6O5/c1-49-36-21(17-41-18-22-12-15-34(48)44-22)16-28(39)37(46-36)51-33-14-13-24-23(6-3-7-25(24)33)26-8-4-9-27(35(26)40)30-19-43-31(38(45-30)50-2)20-42-29-10-5-11-32(29)47/h3-4,6-9,16,19,22,29,32-33,41-42,47H,5,10-15,17-18,20H2,1-2H3,(H,44,48)/t22-,29+,32-,33-/m0/s1
• InChIKey: JMZLBFHNJKVVCC-JXUVRKDZSA-N
• XLogP: 5.97
• TPSA: 139.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.70
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 142459714) is (5S)-5-[[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(O[C@H]2CCc3c(-c4cccc(-c5cnc(CN[C@@H]6CCC[C@@H]6O)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is JMZLBFHNJKVVCC-JXUVRKDZSA-N. The full InChI is InChI=1S/C38H42Cl2N6O5/c1-49-36-21(17-41-18-22-12-15-34(48)44-22)16-28(39)37(46-36)51-33-14-13-24-23(6-3-7-25(24)33)26-8-4-9-27(35(26)40)30-19-43-31(38(45-30)50-2)20-42-29-10-5-11-32(29)47/h3-4,6-9,16,19,22,29,32-33,41-42,47H,5,10-15,17-18,20H2,1-2H3,(H,44,48)/t22-,29+,32-,33-/m0/s1.

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

(5S)-5-[[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 733.70 g/mol, XLogP of 5.97, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 142459714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).