N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide

C20H30N6O3 — CID 172664486

IUPACN-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCO[C@H]1C[C@@H]2CN(Cc3nc(C)no3)C[C@@H]2C[C@@H]1NC(=O)CCn1ccc(C)n1
InChIInChI=1S/C20H30N6O3/c1-13-4-6-26(23-13)7-5-19(27)22-17-8-15-10-25(11-16(15)9-18(17)28-3)12-20-21-14(2)24-29-20/h4,6,15-18H,5,7-12H2,1-3H3,(H,22,27)/t15-,16+,17-,18-/m0/s1
InChIKeyYDKCDSBWBVBJIV-MHORFTMASA-N
MW402.50 g/mol
LogP1.31
Rot. Bonds7

About N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide

N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide (PubChem CID 172664486) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide
PubChem CID172664486
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC NameN-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCO[C@H]1C[C@@H]2CN(Cc3nc(C)no3)C[C@@H]2C[C@@H]1NC(=O)CCn1ccc(C)n1
InChIInChI=1S/C20H30N6O3/c1-13-4-6-26(23-13)7-5-19(27)22-17-8-15-10-25(11-16(15)9-18(17)28-3)12-20-21-14(2)24-29-20/h4,6,15-18H,5,7-12H2,1-3H3,(H,22,27)/t15-,16+,17-,18-/m0/s1
InChIKeyYDKCDSBWBVBJIV-MHORFTMASA-N
XLogP1.31
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-{rac-(3aR,6R,7aS)-3a-methoxy-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]octahydro-1H-indol-6-yl}-2-(1H-pyrazol-1-yl)acetamide
CID 122564678
N-[rel-(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(5-methyl-1,2,4-oxadiazol-3-yl)octahydro-1H-isoindol-5-yl]-1-ethyl-1H-pyrazole-3-carboxamide
CID 172655245
N-[rel-(3aR,5S,6S,7aS)-6-methoxyoctahydro-1H-isoindol-5-yl]-7-methyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide hydrochloride
CID 172669482
rel-(3aR,5R,6R,7aS)-2-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(1H-pyrazol-1-yl)octahydro-1H-isoindol-5-ol
CID 172670075
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide;hydrochloride
CID 172911238

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide (CID 172664486) is N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide is CO[C@H]1C[C@@H]2CN(Cc3nc(C)no3)C[C@@H]2C[C@@H]1NC(=O)CCn1ccc(C)n1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide?
The InChIKey is YDKCDSBWBVBJIV-MHORFTMASA-N. The full InChI is InChI=1S/C20H30N6O3/c1-13-4-6-26(23-13)7-5-19(27)22-17-8-15-10-25(11-16(15)9-18(17)28-3)12-20-21-14(2)24-29-20/h4,6,15-18H,5,7-12H2,1-3H3,(H,22,27)/t15-,16+,17-,18-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide?
N-[(3aR,5S,6S,7aS)-6-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide has a molecular weight of 402.50 g/mol, XLogP of 1.31, 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-methoxy-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 172664486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).