2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol

C29H36ClN7O2S — CID 162523231

About 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol

2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol (PubChem CID 162523231) has the molecular formula C29H36ClN7O2S and a molecular weight of 582.17 g/mol. Its IUPAC name is 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
• PubChem CID: 162523231
• Molecular Formula: C29H36ClN7O2S
• Molecular Weight: 582.17 g/mol
• Exact Mass: 581.23
• IUPAC Name: 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
• SMILES: Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c(CO)nc1Sc1ccnc(N2CC(C(C)(C)O)C2)c1Cl
• InChI: InChI=1S/C29H36ClN7O2S/c1-17-27(40-22-6-10-33-26(23(22)30)37-14-18(15-37)28(2,3)39)35-21(16-38)25(34-17)36-11-7-29(8-12-36)13-20-19(24(29)31)5-4-9-32-20/h4-6,9-10,18,24,38-39H,7-8,11-16,31H2,1-3H3/t24-/m1/s1
• InChIKey: ZHKJRALRJVZAEA-XMMPIXPASA-N
• XLogP: 3.92
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.17
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?

The IUPAC name of 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol (CID 162523231) is 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?

The canonical SMILES for 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol is Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c(CO)nc1Sc1ccnc(N2CC(C(C)(C)O)C2)c1Cl.

What is the InChIKey of 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?

The InChIKey is ZHKJRALRJVZAEA-XMMPIXPASA-N. The full InChI is InChI=1S/C29H36ClN7O2S/c1-17-27(40-22-6-10-33-26(23(22)30)37-14-18(15-37)28(2,3)39)35-21(16-38)25(34-17)36-11-7-29(8-12-36)13-20-19(24(29)31)5-4-9-32-20/h4-6,9-10,18,24,38-39H,7-8,11-16,31H2,1-3H3/t24-/m1/s1.

What are the key properties of 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?

2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol has a molecular weight of 582.17 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol is sourced from PubChem (CID 162523231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).