7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one

C20H31N5O3 — CID 171479919

IUPAC7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
SMILESCOCC[C@H]1CN[C@H](C)CN1c1cc(=O)n(C)c2cn(C3CCCCO3)nc12
InChIInChI=1S/C20H31N5O3/c1-14-12-24(15(11-21-14)7-9-27-3)16-10-18(26)23(2)17-13-25(22-20(16)17)19-6-4-5-8-28-19/h10,13-15,19,21H,4-9,11-12H2,1-3H3/t14-,15+,19?/m1/s1
InChIKeyGDHVCXYEZUPWDT-DALSXFDMSA-N
MW389.50 g/mol
LogP1.64
Rot. Bonds5

About 7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one

7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one (PubChem CID 171479919) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
PubChem CID171479919
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
SMILESCOCC[C@H]1CN[C@H](C)CN1c1cc(=O)n(C)c2cn(C3CCCCO3)nc12
InChIInChI=1S/C20H31N5O3/c1-14-12-24(15(11-21-14)7-9-27-3)16-10-18(26)23(2)17-13-25(22-20(16)17)19-6-4-5-8-28-19/h10,13-15,19,21H,4-9,11-12H2,1-3H3/t14-,15+,19?/m1/s1
InChIKeyGDHVCXYEZUPWDT-DALSXFDMSA-N
XLogP1.64
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one (CID 171479919) is 7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one is COCC[C@H]1CN[C@H](C)CN1c1cc(=O)n(C)c2cn(C3CCCCO3)nc12.
What is the InChIKey of 7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is GDHVCXYEZUPWDT-DALSXFDMSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-14-12-24(15(11-21-14)7-9-27-3)16-10-18(26)23(2)17-13-25(22-20(16)17)19-6-4-5-8-28-19/h10,13-15,19,21H,4-9,11-12H2,1-3H3/t14-,15+,19?/m1/s1.
What are the key properties of 7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 389.50 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 171479919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).