(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

C20H23N5O3 — CID 98420908

IUPAC(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
SMILESCC(C)n1ncc2cc(NC(=O)[C@@H](C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cnc21
InChIInChI=1S/C20H23N5O3/c1-11(2)25-17-13(9-22-25)8-14(10-21-17)23-18(26)12(3)24-19(27)15-6-4-5-7-16(15)20(24)28/h4-5,8-12,15-16H,6-7H2,1-3H3,(H,23,26)/t12-,15-,16+/m1/s1
InChIKeyCECPDXWSVCPADX-WQVCFCJDSA-N
MW381.44 g/mol
LogP2.29
Rot. Bonds4

About (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

(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 (PubChem CID 98420908) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98420908
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(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
SMILESCC(C)n1ncc2cc(NC(=O)[C@@H](C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cnc21
InChIInChI=1S/C20H23N5O3/c1-11(2)25-17-13(9-22-25)8-14(10-21-17)23-18(26)12(3)24-19(27)15-6-4-5-7-16(15)20(24)28/h4-5,8-12,15-16H,6-7H2,1-3H3,(H,23,26)/t12-,15-,16+/m1/s1
InChIKeyCECPDXWSVCPADX-WQVCFCJDSA-N
XLogP2.29
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.29
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

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide
CID 51513126
(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
2-methylsulfonyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 51080497
(2S,3S)-2-amino-3-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pentanamide
CID 61260663
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 43616552
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)piperidine-4-carboxamide
CID 61258310
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 94816028
1-amino-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide
CID 65464709
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2S)-2-amino-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)hexanamide
CID 103831926
(2R,6R)-2,6-dimethyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)morpholine-4-carboxamide
CID 94028517

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)n1ncc2cc(NC(=O)[C@@H](C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cnc21.
What is the InChIKey of (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?
The InChIKey is CECPDXWSVCPADX-WQVCFCJDSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-11(2)25-17-13(9-22-25)8-14(10-21-17)23-18(26)12(3)24-19(27)15-6-4-5-7-16(15)20(24)28/h4-5,8-12,15-16H,6-7H2,1-3H3,(H,23,26)/t12-,15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98420908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).