trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol

C39H44Cl2N4O5 — CID 159912713

About trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol

trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol (PubChem CID 159912713) has the molecular formula C39H44Cl2N4O5 and a molecular weight of 719.71 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol
• PubChem CID: 159912713
• Molecular Formula: C39H44Cl2N4O5
• Molecular Weight: 719.71 g/mol
• Exact Mass: 718.27
• IUPAC Name: trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(-c5cnc(CN[C@@H]6CCC[C@@H]6O)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CC[C@@H]1CCC[C@@H]1O
• InChI: InChI=1S/C39H44Cl2N4O5/c1-48-37-23(16-15-22-7-3-13-33(22)46)19-29(40)38(45-37)50-35-18-17-25-24(8-4-9-26(25)35)27-10-5-11-28(36(27)41)31-20-43-32(39(44-31)49-2)21-42-30-12-6-14-34(30)47/h4-5,8-11,19-20,22,30,33-35,42,46-47H,3,6-7,12-18,21H2,1-2H3/t22-,30+,33-,34-,35-/m0/s1
• InChIKey: ODVQWBLBNHZXNT-XOQUTFFMSA-N
• XLogP: 7.69
• TPSA: 118.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.71
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol?

The IUPAC name of trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol (CID 159912713) is trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol.

What is the SMILES notation for trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol?

The canonical SMILES for trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol is COc1nc(O[C@H]2CCc3c(-c4cccc(-c5cnc(CN[C@@H]6CCC[C@@H]6O)c(OC)n5)c4Cl)cccc32)c(Cl)cc1CC[C@@H]1CCC[C@@H]1O.

What is the InChIKey of trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol?

The InChIKey is ODVQWBLBNHZXNT-XOQUTFFMSA-N. The full InChI is InChI=1S/C39H44Cl2N4O5/c1-48-37-23(16-15-22-7-3-13-33(22)46)19-29(40)38(45-37)50-35-18-17-25-24(8-4-9-26(25)35)27-10-5-11-28(36(27)41)31-20-43-32(39(44-31)49-2)21-42-30-12-6-14-34(30)47/h4-5,8-11,19-20,22,30,33-35,42,46-47H,3,6-7,12-18,21H2,1-2H3/t22-,30+,33-,34-,35-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol?

trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol has a molecular weight of 719.71 g/mol, XLogP of 7.69, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[2-[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]ethyl]cyclopentan-1-ol is sourced from PubChem (CID 159912713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).