(3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C16H20ClN5O — CID 146485685

IUPAC(3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4nc(Cl)ccc4n3)CC2)[C@@H]1N
InChIInChI=1S/C16H20ClN5O/c1-10-14(18)16(9-23-10)4-6-22(7-5-16)13-8-19-15-11(20-13)2-3-12(17)21-15/h2-3,8,10,14H,4-7,9,18H2,1H3/t10-,14+/m0/s1
InChIKeyTZQDXUNYJLSOLJ-IINYFYTJSA-N
MW333.82 g/mol
LogP2.01
Rot. Bonds1

About (3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 146485685) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is (3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID146485685
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name(3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4nc(Cl)ccc4n3)CC2)[C@@H]1N
InChIInChI=1S/C16H20ClN5O/c1-10-14(18)16(9-23-10)4-6-22(7-5-16)13-8-19-15-11(20-13)2-3-12(17)21-15/h2-3,8,10,14H,4-7,9,18H2,1H3/t10-,14+/m0/s1
InChIKeyTZQDXUNYJLSOLJ-IINYFYTJSA-N
XLogP2.01
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 146485685) is (3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc4nc(Cl)ccc4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is TZQDXUNYJLSOLJ-IINYFYTJSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-10-14(18)16(9-23-10)4-6-22(7-5-16)13-8-19-15-11(20-13)2-3-12(17)21-15/h2-3,8,10,14H,4-7,9,18H2,1H3/t10-,14+/m0/s1.
What are the key properties of (3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 333.82 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-(6-chloropyrido[2,3-b]pyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 146485685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).