ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate

C21H32N4O4 — CID 70751094

IUPACethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1ccn(C)n1)C2
InChIInChI=1S/C21H32N4O4/c1-3-29-20(27)21-7-4-17(24-10-12-28-13-11-24)14-16(21)5-9-25(15-21)19(26)18-6-8-23(2)22-18/h6,8,16-17H,3-5,7,9-15H2,1-2H3/t16-,17-,21-/m1/s1
InChIKeyKALUPQHRBGAFMU-CBGDNZLLSA-N
MW404.51 g/mol
LogP1.32
Rot. Bonds4

About ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate

ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate (PubChem CID 70751094) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
PubChem CID70751094
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Nameethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
SMILESCCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1ccn(C)n1)C2
InChIInChI=1S/C21H32N4O4/c1-3-29-20(27)21-7-4-17(24-10-12-28-13-11-24)14-16(21)5-9-25(15-21)19(26)18-6-8-23(2)22-18/h6,8,16-17H,3-5,7,9-15H2,1-2H3/t16-,17-,21-/m1/s1
InChIKeyKALUPQHRBGAFMU-CBGDNZLLSA-N
XLogP1.32
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The IUPAC name of ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate (CID 70751094) is ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.
What is the SMILES notation for ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The canonical SMILES for ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate is CCOC(=O)[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1ccn(C)n1)C2.
What is the InChIKey of ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The InChIKey is KALUPQHRBGAFMU-CBGDNZLLSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-3-29-20(27)21-7-4-17(24-10-12-28-13-11-24)14-16(21)5-9-25(15-21)19(26)18-6-8-23(2)22-18/h6,8,16-17H,3-5,7,9-15H2,1-2H3/t16-,17-,21-/m1/s1.
What are the key properties of ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,6R,8aS)-2-(1-methylpyrazole-3-carbonyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 70751094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).