N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide

C21H30N6O3 — CID 172655245

IUPACN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)N[C@H]2C[C@H]3CN(c4noc(C)n4)C[C@H]3C[C@@H]2OCC2CC2)n1
InChIInChI=1S/C21H30N6O3/c1-3-27-7-6-17(24-27)20(28)23-18-8-15-10-26(21-22-13(2)30-25-21)11-16(15)9-19(18)29-12-14-4-5-14/h6-7,14-16,18-19H,3-5,8-12H2,1-2H3,(H,23,28)/t15-,16+,18-,19-/m0/s1
InChIKeyHIXYWYYZYQLWIW-NBMJBFSESA-N
MW414.51 g/mol
LogP2.03
Rot. Bonds7

About N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide (PubChem CID 172655245) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide
PubChem CID172655245
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)N[C@H]2C[C@H]3CN(c4noc(C)n4)C[C@H]3C[C@@H]2OCC2CC2)n1
InChIInChI=1S/C21H30N6O3/c1-3-27-7-6-17(24-27)20(28)23-18-8-15-10-26(21-22-13(2)30-25-21)11-16(15)9-19(18)29-12-14-4-5-14/h6-7,14-16,18-19H,3-5,8-12H2,1-2H3,(H,23,28)/t15-,16+,18-,19-/m0/s1
InChIKeyHIXYWYYZYQLWIW-NBMJBFSESA-N
XLogP2.03
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide (CID 172655245) is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide is CCn1ccc(C(=O)N[C@H]2C[C@H]3CN(c4noc(C)n4)C[C@H]3C[C@@H]2OCC2CC2)n1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is HIXYWYYZYQLWIW-NBMJBFSESA-N. The full InChI is InChI=1S/C21H30N6O3/c1-3-27-7-6-17(24-27)20(28)23-18-8-15-10-26(21-22-13(2)30-25-21)11-16(15)9-19(18)29-12-14-4-5-14/h6-7,14-16,18-19H,3-5,8-12H2,1-2H3,(H,23,28)/t15-,16+,18-,19-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide?
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 172655245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).