2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C24H32N4O4 — CID 98063581

IUPAC2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCCOc1ccc(CN2CCCC[C@H]2c2cc3nc(C)c(C)c(=O)n3[nH]2)cc1OC
InChIInChI=1S/C24H32N4O4/c1-16-17(2)25-23-14-19(26-28(23)24(16)29)20-7-5-6-10-27(20)15-18-8-9-21(22(13-18)31-4)32-12-11-30-3/h8-9,13-14,20,26H,5-7,10-12,15H2,1-4H3/t20-/m0/s1
InChIKeyMHZHJLDQQBIVMP-FQEVSTJZSA-N
MW440.54 g/mol
LogP3.40
Rot. Bonds8

About 2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98063581) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98063581
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCCOc1ccc(CN2CCCC[C@H]2c2cc3nc(C)c(C)c(=O)n3[nH]2)cc1OC
InChIInChI=1S/C24H32N4O4/c1-16-17(2)25-23-14-19(26-28(23)24(16)29)20-7-5-6-10-27(20)15-18-8-9-21(22(13-18)31-4)32-12-11-30-3/h8-9,13-14,20,26H,5-7,10-12,15H2,1-4H3/t20-/m0/s1
InChIKeyMHZHJLDQQBIVMP-FQEVSTJZSA-N
XLogP3.40
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-pyridin-4-ylazepane
CID 97252903
benzyl 2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 130205460
2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135963652
11-acetyl-5-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229137
5-ethyl-2-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46955804
2-[1-[2-(3-methoxyphenyl)acetyl]pyrrolidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214719
5,6-dimethyl-2-[1-(oxolane-3-carbonyl)piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216099
2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98139002
5-ethyl-2-[1-[(2-methoxyphenyl)methyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110215994
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
5-methyl-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(2R)-1-(pyridin-3-ylmethyl)piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 124965663
11-(cyclopropanecarbonyl)-5-[(2R)-1-[(4-methylphenyl)methyl]piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98083421

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98063581) is 2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COCCOc1ccc(CN2CCCC[C@H]2c2cc3nc(C)c(C)c(=O)n3[nH]2)cc1OC.
What is the InChIKey of 2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MHZHJLDQQBIVMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-16-17(2)25-23-14-19(26-28(23)24(16)29)20-7-5-6-10-27(20)15-18-8-9-21(22(13-18)31-4)32-12-11-30-3/h8-9,13-14,20,26H,5-7,10-12,15H2,1-4H3/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 440.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98063581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).