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

C21H31N5O2 — CID 172659091

IUPAC[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3cnn4ccn(C)c34)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C21H31N5O2/c1-23(2)18-8-15-11-25(12-16(15)9-19(18)28-13-14-4-5-14)21(27)17-10-22-26-7-6-24(3)20(17)26/h6-7,10,14-16,18-19H,4-5,8-9,11-13H2,1-3H3/t15-,16+,18-,19-/m1/s1
InChIKeyIFWSCRZUDIYTEX-UKBAYJJMSA-N
MW385.51 g/mol
LogP1.88
Rot. Bonds5

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

[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone (PubChem CID 172659091) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 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]-(1-methylimidazo[2,1-e]pyrazol-7-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]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
PubChem CID172659091
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3cnn4ccn(C)c34)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C21H31N5O2/c1-23(2)18-8-15-11-25(12-16(15)9-19(18)28-13-14-4-5-14)21(27)17-10-22-26-7-6-24(3)20(17)26/h6-7,10,14-16,18-19H,4-5,8-9,11-13H2,1-3H3/t15-,16+,18-,19-/m1/s1
InChIKeyIFWSCRZUDIYTEX-UKBAYJJMSA-N
XLogP1.88
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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]-(1-methylimidazo[2,1-e]pyrazol-7-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]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone (CID 172659091) is [(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-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]-(1-methylimidazo[2,1-e]pyrazol-7-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]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone is CN(C)[C@@H]1C[C@@H]2CN(C(=O)c3cnn4ccn(C)c34)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]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The InChIKey is IFWSCRZUDIYTEX-UKBAYJJMSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-23(2)18-8-15-11-25(12-16(15)9-19(18)28-13-14-4-5-14)21(27)17-10-22-26-7-6-24(3)20(17)26/h6-7,10,14-16,18-19H,4-5,8-9,11-13H2,1-3H3/t15-,16+,18-,19-/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]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone has a molecular weight of 385.51 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone is sourced from PubChem (CID 172659091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).