(3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane

C22H24Cl2N4O — CID 170128548

IUPAC(3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c2ccnn2c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H24Cl2N4O/c1-14-12-22(13-29-14)7-10-27(11-8-22)21-18-6-9-25-28(18)20(15(2)26-21)16-4-3-5-17(23)19(16)24/h3-6,9,14H,7-8,10-13H2,1-2H3/t14-/m0/s1
InChIKeyMTKXJQQJDHCEPN-AWEZNQCLSA-N
MW431.37 g/mol
LogP5.41
Rot. Bonds2

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

(3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane (PubChem CID 170128548) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is (3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
PubChem CID170128548
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name(3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c2ccnn2c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C22H24Cl2N4O/c1-14-12-22(13-29-14)7-10-27(11-8-22)21-18-6-9-25-28(18)20(15(2)26-21)16-4-3-5-17(23)19(16)24/h3-6,9,14H,7-8,10-13H2,1-2H3/t14-/m0/s1
InChIKeyMTKXJQQJDHCEPN-AWEZNQCLSA-N
XLogP5.41
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane
CID 142403852
5-(2,3-dichlorophenyl)-8-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-[1,2,4]triazolo[1,5-a]pyrazin-6-amine
CID 170128356
(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
8-[7-(2-chloro-3-methylphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-oxa-8-azaspiro[4.5]decane;ethane;methanethiol
CID 142403897
1'-[7-(2-chloro-3-methoxyphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]
CID 168944053
[6-(2-chloro-3-propan-2-yloxyphenyl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 139309975
1'-[7-(2-fluorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]
CID 168944224
1'-[7-(2-chlorothiophen-3-yl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]
CID 170101323
[7-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-6-methyl-4-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 135257301
6-amino-5-(2-chlorophenyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 145210047
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
2-fluoro-3-(6-methyl-4-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazolo[1,5-a]pyrazin-7-yl)benzonitrile
CID 168944276

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane (CID 170128548) is (3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane is Cc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c2ccnn2c1-c1cccc(Cl)c1Cl.
What is the InChIKey of (3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
The InChIKey is MTKXJQQJDHCEPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24Cl2N4O/c1-14-12-22(13-29-14)7-10-27(11-8-22)21-18-6-9-25-28(18)20(15(2)26-21)16-4-3-5-17(23)19(16)24/h3-6,9,14H,7-8,10-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane?
(3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane has a molecular weight of 431.37 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[7-(2,3-dichlorophenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 170128548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).