N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C20H28N6O2 — CID 172655236

IUPACN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(c3ncnc4c3cnn4C)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C20H28N6O2/c1-12(27)24-17-5-14-8-26(9-15(14)6-18(17)28-10-13-3-4-13)20-16-7-23-25(2)19(16)21-11-22-20/h7,11,13-15,17-18H,3-6,8-10H2,1-2H3,(H,24,27)/t14-,15+,17-,18-/m1/s1
InChIKeyOCLBQLABAPKJSQ-CYGHRXIMSA-N
MW384.48 g/mol
LogP1.51
Rot. Bonds5

About N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172655236) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172655236
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(c3ncnc4c3cnn4C)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C20H28N6O2/c1-12(27)24-17-5-14-8-26(9-15(14)6-18(17)28-10-13-3-4-13)20-16-7-23-25(2)19(16)21-11-22-20/h7,11,13-15,17-18H,3-6,8-10H2,1-2H3,(H,24,27)/t14-,15+,17-,18-/m1/s1
InChIKeyOCLBQLABAPKJSQ-CYGHRXIMSA-N
XLogP1.51
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-furo[3,2-c]pyridin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172667004
2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxamide
CID 172658558
N-[(3aS,5R,6R,7aR)-2-(2-aminopyrimidin-4-yl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172670563
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[2-(1,2,4-triazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172658727
N-[(3aR,5S,6S,7aS)-2-(3-amino-5-chloro-2-pyridinyl)-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]butanamide
CID 172661617
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(2,6-dimethylpyridine-3-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663095
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
CID 172910142
2-[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 172671396
N-[(3aS,5R,6R,7aR)-2-(6-amino-5-fluoropyrimidin-4-yl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663741
methyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 78920258
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(3-methylpyrazin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 175645494
6-[5-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 146074598

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172655236) is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(c3ncnc4c3cnn4C)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is OCLBQLABAPKJSQ-CYGHRXIMSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-12(27)24-17-5-14-8-26(9-15(14)6-18(17)28-10-13-3-4-13)20-16-7-23-25(2)19(16)21-11-22-20/h7,11,13-15,17-18H,3-6,8-10H2,1-2H3,(H,24,27)/t14-,15+,17-,18-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 384.48 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172655236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).