[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone

C17H24N4O3 — CID 118781555

IUPAC[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
SMILESCO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3cnn4ccn(C)c34)[C@H]2C1
InChIInChI=1S/C17H24N4O3/c1-19-8-9-21-15(19)13(11-18-21)16(22)20-7-6-17(24-3)5-4-12(23-2)10-14(17)20/h8-9,11-12,14H,4-7,10H2,1-3H3/t12-,14-,17+/m0/s1
InChIKeyFPSPWTNZSAZNCQ-RVSPLBMKSA-N
MW332.40 g/mol
LogP1.47
Rot. Bonds3

About [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone

[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone (PubChem CID 118781555) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
PubChem CID118781555
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
SMILESCO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3cnn4ccn(C)c34)[C@H]2C1
InChIInChI=1S/C17H24N4O3/c1-19-8-9-21-15(19)13(11-18-21)16(22)20-7-6-17(24-3)5-4-12(23-2)10-14(17)20/h8-9,11-12,14H,4-7,10H2,1-3H3/t12-,14-,17+/m0/s1
InChIKeyFPSPWTNZSAZNCQ-RVSPLBMKSA-N
XLogP1.47
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-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,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The IUPAC name of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone (CID 118781555) is [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone.
What is the SMILES notation for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The canonical SMILES for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone is CO[C@H]1CC[C@@]2(OC)CCN(C(=O)c3cnn4ccn(C)c34)[C@H]2C1.
What is the InChIKey of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The InChIKey is FPSPWTNZSAZNCQ-RVSPLBMKSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-19-8-9-21-15(19)13(11-18-21)16(22)20-7-6-17(24-3)5-4-12(23-2)10-14(17)20/h8-9,11-12,14H,4-7,10H2,1-3H3/t12-,14-,17+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone has a molecular weight of 332.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone is sourced from PubChem (CID 118781555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).