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

C22H31N3O3 — CID 172663095

IUPACN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(2,6-dimethylpyridine-3-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3ccc(C)nc3C)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C22H31N3O3/c1-13-4-7-19(14(2)23-13)22(27)25-10-17-8-20(24-15(3)26)21(9-18(17)11-25)28-12-16-5-6-16/h4,7,16-18,20-21H,5-6,8-12H2,1-3H3,(H,24,26)/t17-,18+,20-,21-/m1/s1
InChIKeyIMIFUUKGDWSJNK-KOUHRCEDSA-N
MW385.51 g/mol
LogP2.48
Rot. Bonds5

About 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

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 (PubChem CID 172663095) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(2,6-dimethylpyridine-3-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172663095
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(2,6-dimethylpyridine-3-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3ccc(C)nc3C)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C22H31N3O3/c1-13-4-7-19(14(2)23-13)22(27)25-10-17-8-20(24-15(3)26)21(9-18(17)11-25)28-12-16-5-6-16/h4,7,16-18,20-21H,5-6,8-12H2,1-3H3,(H,24,26)/t17-,18+,20-,21-/m1/s1
InChIKeyIMIFUUKGDWSJNK-KOUHRCEDSA-N
XLogP2.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665565
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]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 172671396
N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665207
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 120656572
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669075
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
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-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[3-(4-fluorophenoxy)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172658099
methyl 5-[[(3aS,5R,6R,7aR)-5-acetamido-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]furan-2-carboxylate
CID 172661696

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3ccc(C)nc3C)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of 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?
The InChIKey is IMIFUUKGDWSJNK-KOUHRCEDSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-13-4-7-19(14(2)23-13)22(27)25-10-17-8-20(24-15(3)26)21(9-18(17)11-25)28-12-16-5-6-16/h4,7,16-18,20-21H,5-6,8-12H2,1-3H3,(H,24,26)/t17-,18+,20-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 385.51 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172663095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).