1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one

C29H39N5O3 — CID 139375769

IUPAC1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-n3cc4ccccc4n3)ncc2=O)C(C)(C)C1
InChIInChI=1S/C29H39N5O3/c1-21(15-22-9-5-4-6-10-22)27(36)32-14-13-29(37,28(2,3)19-32)20-33-18-25(30-16-26(33)35)34-17-23-11-7-8-12-24(23)31-34/h7-8,11-12,16-18,21-22,37H,4-6,9-10,13-15,19-20H2,1-3H3/t21-,29?/m1/s1
InChIKeyZWXJKIHARHHEFH-QYWNIODHSA-N
MW505.66 g/mol
LogP4.18
Rot. Bonds6

About 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one

1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one (PubChem CID 139375769) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one.

Molecular Properties

Compound Name1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one
PubChem CID139375769
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-n3cc4ccccc4n3)ncc2=O)C(C)(C)C1
InChIInChI=1S/C29H39N5O3/c1-21(15-22-9-5-4-6-10-22)27(36)32-14-13-29(37,28(2,3)19-32)20-33-18-25(30-16-26(33)35)34-17-23-11-7-8-12-24(23)31-34/h7-8,11-12,16-18,21-22,37H,4-6,9-10,13-15,19-20H2,1-3H3/t21-,29?/m1/s1
InChIKeyZWXJKIHARHHEFH-QYWNIODHSA-N
XLogP4.18
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one?
The IUPAC name of 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one (CID 139375769) is 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one.
What is the SMILES notation for 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one?
The canonical SMILES for 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-n3cc4ccccc4n3)ncc2=O)C(C)(C)C1.
What is the InChIKey of 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one?
The InChIKey is ZWXJKIHARHHEFH-QYWNIODHSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-21(15-22-9-5-4-6-10-22)27(36)32-14-13-29(37,28(2,3)19-32)20-33-18-25(30-16-26(33)35)34-17-23-11-7-8-12-24(23)31-34/h7-8,11-12,16-18,21-22,37H,4-6,9-10,13-15,19-20H2,1-3H3/t21-,29?/m1/s1.
What are the key properties of 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one?
1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one has a molecular weight of 505.66 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-5-indazol-2-ylpyrazin-2-one is sourced from PubChem (CID 139375769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).