(3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C23H28ClN5O — CID 160926288

IUPAC(3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1cccc(-c2c(C)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c3ccnn23)c1Cl
InChIInChI=1S/C23H28ClN5O/c1-14-5-4-6-17(19(14)24)20-15(2)27-22(18-7-10-26-29(18)20)28-11-8-23(9-12-28)13-30-16(3)21(23)25/h4-7,10,16,21H,8-9,11-13,25H2,1-3H3/t16-,21+/m0/s1
InChIKeyMLHZLSBEBRTODI-HRAATJIYSA-N
MW425.96 g/mol
LogP4.00
Rot. Bonds2

About (3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 160926288) has the molecular formula C23H28ClN5O and a molecular weight of 425.96 g/mol. Its IUPAC name is (3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID160926288
Molecular FormulaC23H28ClN5O
Molecular Weight425.96 g/mol
Exact Mass425.20
IUPAC Name(3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1cccc(-c2c(C)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c3ccnn23)c1Cl
InChIInChI=1S/C23H28ClN5O/c1-14-5-4-6-17(19(14)24)20-15(2)27-22(18-7-10-26-29(18)20)28-11-8-23(9-12-28)13-30-16(3)21(23)25/h4-7,10,16,21H,8-9,11-13,25H2,1-3H3/t16-,21+/m0/s1
InChIKeyMLHZLSBEBRTODI-HRAATJIYSA-N
XLogP4.00
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 160926288) is (3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is Cc1cccc(-c2c(C)nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c3ccnn23)c1Cl.
What is the InChIKey of (3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is MLHZLSBEBRTODI-HRAATJIYSA-N. The full InChI is InChI=1S/C23H28ClN5O/c1-14-5-4-6-17(19(14)24)20-15(2)27-22(18-7-10-26-29(18)20)28-11-8-23(9-12-28)13-30-16(3)21(23)25/h4-7,10,16,21H,8-9,11-13,25H2,1-3H3/t16-,21+/m0/s1.
What are the key properties of (3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 425.96 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 160926288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).