(3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C20H22Cl2N6O — CID 158418048

About (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 158418048) has the molecular formula C20H22Cl2N6O and a molecular weight of 433.34 g/mol. Its IUPAC name is (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 158418048
• Molecular Formula: C20H22Cl2N6O
• Molecular Weight: 433.34 g/mol
• Exact Mass: 432.12
• IUPAC Name: (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: C[C@@H]1OCC2(CCN(c3cnc4c(n3)CN=C4c3ccnc(Cl)c3Cl)CC2)[C@@H]1N
• InChI: InChI=1S/C20H22Cl2N6O/c1-11-18(23)20(10-29-11)3-6-28(7-4-20)14-9-26-17-13(27-14)8-25-16(17)12-2-5-24-19(22)15(12)21/h2,5,9,11,18H,3-4,6-8,10,23H2,1H3/t11-,18+/m0/s1
• InChIKey: KGJLHCBNYNUOEB-BBATYDOGSA-N
• XLogP: 2.86
• TPSA: 89.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.34
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 158418048) is (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc4c(n3)CN=C4c3ccnc(Cl)c3Cl)CC2)[C@@H]1N.

What is the InChIKey of (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is KGJLHCBNYNUOEB-BBATYDOGSA-N. The full InChI is InChI=1S/C20H22Cl2N6O/c1-11-18(23)20(10-29-11)3-6-28(7-4-20)14-9-26-17-13(27-14)8-25-16(17)12-2-5-24-19(22)15(12)21/h2,5,9,11,18H,3-4,6-8,10,23H2,1H3/t11-,18+/m0/s1.

What are the key properties of (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

(3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 433.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-[7-(2,3-dichloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 158418048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).