[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone

C20H28N6O2 — CID 172674180

IUPAC[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3cccc4nnnn34)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C20H28N6O2/c1-24(2)17-8-14-10-25(11-15(14)9-18(17)28-12-13-6-7-13)20(27)16-4-3-5-19-21-22-23-26(16)19/h3-5,13-15,17-18H,6-12H2,1-2H3/t14-,15+,17-,18-/m1/s1
InChIKeyWWSBOLKLFFFCDU-CYGHRXIMSA-N
MW384.48 g/mol
LogP1.33
Rot. Bonds5

About [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone

[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone (PubChem CID 172674180) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone
PubChem CID172674180
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3cccc4nnnn34)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C20H28N6O2/c1-24(2)17-8-14-10-25(11-15(14)9-18(17)28-12-13-6-7-13)20(27)16-4-3-5-19-21-22-23-26(16)19/h3-5,13-15,17-18H,6-12H2,1-2H3/t14-,15+,17-,18-/m1/s1
InChIKeyWWSBOLKLFFFCDU-CYGHRXIMSA-N
XLogP1.33
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone with MolForge

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Related Compounds

[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-1H-pyrazol-5-yl)methanone
CID 172667300
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-chloro-2-pyridinyl)methanone;formic acid
CID 172912215
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone;dihydrochloride
CID 172912749
1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone
CID 172667388
[2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 172667929
[6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 172663089
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone;formic acid
CID 172910936
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(4-cyclopropyltriazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylphenyl)methanone
CID 176505645
(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172656851
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
1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-[4-(diethylaminomethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-hydroxyethanone
CID 176504541
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 121022719

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone (CID 172674180) is [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone is CN(C)[C@@H]1C[C@@H]2CN(C(=O)c3cccc4nnnn34)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone?
The InChIKey is WWSBOLKLFFFCDU-CYGHRXIMSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-24(2)17-8-14-10-25(11-15(14)9-18(17)28-12-13-6-7-13)20(27)16-4-3-5-19-21-22-23-26(16)19/h3-5,13-15,17-18H,6-12H2,1-2H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone?
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone has a molecular weight of 384.48 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone is sourced from PubChem (CID 172674180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).