(4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C21H28N4O3 — CID 136713644

IUPAC(4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCCc1[nH]nc2c1[C@@H](c1ccc(OCCN3CCCC3)c(OC)c1)CC(=O)N2
InChIInChI=1S/C21H28N4O3/c1-3-16-20-15(13-19(26)22-21(20)24-23-16)14-6-7-17(18(12-14)27-2)28-11-10-25-8-4-5-9-25/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H2,22,23,24,26)/t15-/m1/s1
InChIKeyCSTANZBKKHIWDH-OAHLLOKOSA-N
MW384.48 g/mol
LogP2.93
Rot. Bonds7

About (4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

(4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136713644) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136713644
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCCc1[nH]nc2c1[C@@H](c1ccc(OCCN3CCCC3)c(OC)c1)CC(=O)N2
InChIInChI=1S/C21H28N4O3/c1-3-16-20-15(13-19(26)22-21(20)24-23-16)14-6-7-17(18(12-14)27-2)28-11-10-25-8-4-5-9-25/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H2,22,23,24,26)/t15-/m1/s1
InChIKeyCSTANZBKKHIWDH-OAHLLOKOSA-N
XLogP2.93
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 171913942
2-amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
(5R)-5-(3-methoxy-4-propoxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 40774601
2-[2-methoxy-4-[(4S)-6-oxo-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]phenoxy]acetamide
CID 135906156
5-(3-methoxy-4-propoxyphenyl)-2-propylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969465
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-propoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871172
3-methyl-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 171913109
(1S)-1-(4-ethoxy-3-methoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 2234146
(4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135931021
(5R)-2-benzylsulfanyl-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751786
2-[2-methoxy-4-[(4S)-3-methyl-6-oxo-1-propyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 136713751
(5S)-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577637

Frequently Asked Questions

What is the IUPAC name of (4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136713644) is (4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is CCc1[nH]nc2c1[C@@H](c1ccc(OCCN3CCCC3)c(OC)c1)CC(=O)N2.
What is the InChIKey of (4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is CSTANZBKKHIWDH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-16-20-15(13-19(26)22-21(20)24-23-16)14-6-7-17(18(12-14)27-2)28-11-10-25-8-4-5-9-25/h6-7,12,15H,3-5,8-11,13H2,1-2H3,(H2,22,23,24,26)/t15-/m1/s1.
What are the key properties of (4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 384.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-ethyl-4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136713644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).