[(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

C18H29N5O2 — CID 172667300

IUPAC[(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
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3cc(N)n[nH]3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C18H29N5O2/c1-22(2)15-5-12-8-23(18(24)14-7-17(19)21-20-14)9-13(12)6-16(15)25-10-11-3-4-11/h7,11-13,15-16H,3-6,8-10H2,1-2H3,(H3,19,20,21)/t12-,13+,15-,16-/m1/s1
InChIKeyZOYIYEPJXGRZPJ-OCVGTWLNSA-N
MW347.46 g/mol
LogP1.20
Rot. Bonds5

About [(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

[(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 (PubChem CID 172667300) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 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]-(3-amino-1H-pyrazol-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]-(3-amino-1H-pyrazol-5-yl)methanone
PubChem CID172667300
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name[(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
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)c3cc(N)n[nH]3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C18H29N5O2/c1-22(2)15-5-12-8-23(18(24)14-7-17(19)21-20-14)9-13(12)6-16(15)25-10-11-3-4-11/h7,11-13,15-16H,3-6,8-10H2,1-2H3,(H3,19,20,21)/t12-,13+,15-,16-/m1/s1
InChIKeyZOYIYEPJXGRZPJ-OCVGTWLNSA-N
XLogP1.20
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 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]-(3-amino-1H-pyrazol-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]-(3-amino-1H-pyrazol-5-yl)methanone (CID 172667300) is [(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.
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]-(3-amino-1H-pyrazol-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]-(3-amino-1H-pyrazol-5-yl)methanone is CN(C)[C@@H]1C[C@@H]2CN(C(=O)c3cc(N)n[nH]3)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]-(3-amino-1H-pyrazol-5-yl)methanone?
The InChIKey is ZOYIYEPJXGRZPJ-OCVGTWLNSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-22(2)15-5-12-8-23(18(24)14-7-17(19)21-20-14)9-13(12)6-16(15)25-10-11-3-4-11/h7,11-13,15-16H,3-6,8-10H2,1-2H3,(H3,19,20,21)/t12-,13+,15-,16-/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]-(3-amino-1H-pyrazol-5-yl)methanone?
[(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 has a molecular weight of 347.46 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-(3-amino-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 172667300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).