3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile

C21H24ClN5O2 — CID 155323393

About 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile

3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile (PubChem CID 155323393) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile
• PubChem CID: 155323393
• Molecular Formula: C21H24ClN5O2
• Molecular Weight: 413.91 g/mol
• Exact Mass: 413.16
• IUPAC Name: 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile
• SMILES: Cc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1-c1ccnc(C#N)c1Cl
• InChI: InChI=1S/C21H24ClN5O2/c1-13-9-21(12-29-13)4-7-27(8-5-21)20-17(11-28)26-19(14(2)25-20)15-3-6-24-16(10-23)18(15)22/h3,6,13,28H,4-5,7-9,11-12H2,1-2H3/t13-/m0/s1
• InChIKey: SESUJQZLRCDHJD-ZDUSSCGKSA-N
• XLogP: 3.26
• TPSA: 95.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.91
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile?

The IUPAC name of 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile (CID 155323393) is 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile?

The canonical SMILES for 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile is Cc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1-c1ccnc(C#N)c1Cl.

What is the InChIKey of 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile?

The InChIKey is SESUJQZLRCDHJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-13-9-21(12-29-13)4-7-27(8-5-21)20-17(11-28)26-19(14(2)25-20)15-3-6-24-16(10-23)18(15)22/h3,6,13,28H,4-5,7-9,11-12H2,1-2H3/t13-/m0/s1.

What are the key properties of 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile?

3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile has a molecular weight of 413.91 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 155323393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).