[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

C21H28N4O3 — CID 119068200

IUPAC[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(C(=O)c1cnn3cc(C)cnc13)CC2
InChIInChI=1S/C21H28N4O3/c1-14-10-22-19-17(11-23-25(19)12-14)20(26)24-8-7-21(27-2)6-5-16(9-18(21)24)28-13-15-3-4-15/h10-12,15-16,18H,3-9,13H2,1-2H3/t16-,18+,21-/m1/s1
InChIKeySVOVIABMWGXCRM-PLMTUMEDSA-N
MW384.48 g/mol
LogP2.62
Rot. Bonds5

About [(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone

[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (PubChem CID 119068200) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
PubChem CID119068200
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
SMILESCO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(C(=O)c1cnn3cc(C)cnc13)CC2
InChIInChI=1S/C21H28N4O3/c1-14-10-22-19-17(11-23-25(19)12-14)20(26)24-8-7-21(27-2)6-5-16(9-18(21)24)28-13-15-3-4-15/h10-12,15-16,18H,3-9,13H2,1-2H3/t16-,18+,21-/m1/s1
InChIKeySVOVIABMWGXCRM-PLMTUMEDSA-N
XLogP2.62
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The IUPAC name of [(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone (CID 119068200) is [(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone.
What is the SMILES notation for [(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The canonical SMILES for [(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is CO[C@@]12CC[C@@H](OCC3CC3)C[C@@H]1N(C(=O)c1cnn3cc(C)cnc13)CC2.
What is the InChIKey of [(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
The InChIKey is SVOVIABMWGXCRM-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14-10-22-19-17(11-23-25(19)12-14)20(26)24-8-7-21(27-2)6-5-16(9-18(21)24)28-13-15-3-4-15/h10-12,15-16,18H,3-9,13H2,1-2H3/t16-,18+,21-/m1/s1.
What are the key properties of [(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone?
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone has a molecular weight of 384.48 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone is sourced from PubChem (CID 119068200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).