(6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

C21H28N6O2 — CID 97286253

IUPAC(6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2C[C@]3(CCCN(C(=O)c4cn(C)nc4C)C3)CCC2=O)cn1
InChIInChI=1S/C21H28N6O2/c1-15-9-23-17(10-22-15)11-27-14-21(7-5-19(27)28)6-4-8-26(13-21)20(29)18-12-25(3)24-16(18)2/h9-10,12H,4-8,11,13-14H2,1-3H3/t21-/m1/s1
InChIKeyLJUYBQPEIXRUTL-OAQYLSRUSA-N
MW396.50 g/mol
LogP1.87
Rot. Bonds3

About (6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97286253) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97286253
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name(6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cnc(CN2C[C@]3(CCCN(C(=O)c4cn(C)nc4C)C3)CCC2=O)cn1
InChIInChI=1S/C21H28N6O2/c1-15-9-23-17(10-22-15)11-27-14-21(7-5-19(27)28)6-4-8-26(13-21)20(29)18-12-25(3)24-16(18)2/h9-10,12H,4-8,11,13-14H2,1-3H3/t21-/m1/s1
InChIKeyLJUYBQPEIXRUTL-OAQYLSRUSA-N
XLogP1.87
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 97286253) is (6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is Cc1cnc(CN2C[C@]3(CCCN(C(=O)c4cn(C)nc4C)C3)CCC2=O)cn1.
What is the InChIKey of (6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is LJUYBQPEIXRUTL-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15-9-23-17(10-22-15)11-27-14-21(7-5-19(27)28)6-4-8-26(13-21)20(29)18-12-25(3)24-16(18)2/h9-10,12H,4-8,11,13-14H2,1-3H3/t21-/m1/s1.
What are the key properties of (6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 396.50 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(1,3-dimethylpyrazole-4-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97286253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).