(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide

C19H21N5O3 — CID 31520227

IUPAC(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
SMILESCc1nn(C)c2ncc(NC(=O)[C@@H](C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc12
InChIInChI=1S/C19H21N5O3/c1-10-15-8-12(9-20-16(15)23(3)22-10)21-17(25)11(2)24-18(26)13-6-4-5-7-14(13)19(24)27/h4-5,8-9,11,13-14H,6-7H2,1-3H3,(H,21,25)/t11-,13+,14+/m1/s1
InChIKeyXOYRNOMGKPDZOH-XBFCOCLRSA-N
MW367.41 g/mol
LogP1.55
Rot. Bonds3

About (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide

(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide (PubChem CID 31520227) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
PubChem CID31520227
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
SMILESCc1nn(C)c2ncc(NC(=O)[C@@H](C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc12
InChIInChI=1S/C19H21N5O3/c1-10-15-8-12(9-20-16(15)23(3)22-10)21-17(25)11(2)24-18(26)13-6-4-5-7-14(13)19(24)27/h4-5,8-9,11,13-14H,6-7H2,1-3H3,(H,21,25)/t11-,13+,14+/m1/s1
InChIKeyXOYRNOMGKPDZOH-XBFCOCLRSA-N
XLogP1.55
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(methylamino)propanamide
CID 62637301
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 98420908
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylsulfonylpropanamide
CID 47203922
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide
CID 51513126
2-amino-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3,3-dimethylbutanamide
CID 76887987
2-amino-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)butanamide
CID 43710001
(2S)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(oxan-4-ylsulfonyl)propanamide
CID 97229365
5-amino-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylpentanamide
CID 104684058
2-(aminomethyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)butanamide
CID 65225358
3-amino-4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]-4-oxobutanoic acid
CID 64896286
(2R)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-phenoxypropanamide
CID 30342927
3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 136571775

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide?
The IUPAC name of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide (CID 31520227) is (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide.
What is the SMILES notation for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide?
The canonical SMILES for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide is Cc1nn(C)c2ncc(NC(=O)[C@@H](C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc12.
What is the InChIKey of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide?
The InChIKey is XOYRNOMGKPDZOH-XBFCOCLRSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-10-15-8-12(9-20-16(15)23(3)22-10)21-17(25)11(2)24-18(26)13-6-4-5-7-14(13)19(24)27/h4-5,8-9,11,13-14H,6-7H2,1-3H3,(H,21,25)/t11-,13+,14+/m1/s1.
What are the key properties of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide?
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide has a molecular weight of 367.41 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide is sourced from PubChem (CID 31520227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).