[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol

C24H33ClN6O3S — CID 162523190

About [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol

[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol (PubChem CID 162523190) has the molecular formula C24H33ClN6O3S and a molecular weight of 521.09 g/mol. Its IUPAC name is [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol
• PubChem CID: 162523190
• Molecular Formula: C24H33ClN6O3S
• Molecular Weight: 521.09 g/mol
• Exact Mass: 520.20
• IUPAC Name: [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol
• SMILES: C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N5CCCC5CO)ncc4Cl)nc3CO)CC2)[C@@H]1N
• InChI: InChI=1S/C24H33ClN6O3S/c1-15-22(26)24(14-34-15)4-7-30(8-5-24)23-18(13-33)29-21(11-28-23)35-19-9-20(27-10-17(19)25)31-6-2-3-16(31)12-32/h9-11,15-16,22,32-33H,2-8,12-14,26H2,1H3/t15-,16?,22+/m0/s1
• InChIKey: IQNQDBOEGKPPQT-RYVCVBLFSA-N
• XLogP: 2.46
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.09
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol?

The IUPAC name of [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol (CID 162523190) is [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol is C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N5CCCC5CO)ncc4Cl)nc3CO)CC2)[C@@H]1N.

What is the InChIKey of [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol?

The InChIKey is IQNQDBOEGKPPQT-RYVCVBLFSA-N. The full InChI is InChI=1S/C24H33ClN6O3S/c1-15-22(26)24(14-34-15)4-7-30(8-5-24)23-18(13-33)29-21(11-28-23)35-19-9-20(27-10-17(19)25)31-6-2-3-16(31)12-32/h9-11,15-16,22,32-33H,2-8,12-14,26H2,1H3/t15-,16?,22+/m0/s1.

What are the key properties of [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol?

[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol has a molecular weight of 521.09 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-chloro-2-pyridinyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 162523190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).