ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate

C23H36N4O4 — CID 146045764

IUPACethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-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)CCn1ccc(C)n1)C2
InChIInChI=1S/C23H36N4O4/c1-3-31-22(29)23-8-4-20(25-12-14-30-15-13-25)16-19(23)6-9-26(17-23)21(28)7-11-27-10-5-18(2)24-27/h5,10,19-20H,3-4,6-9,11-17H2,1-2H3/t19-,20+,23-/m1/s1
InChIKeyZBJQAKWPJSIIIT-ZRCGQRJVSA-N
MW432.57 g/mol
LogP1.86
Rot. Bonds6

About ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate

ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate (PubChem CID 146045764) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
PubChem CID146045764
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nameethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-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)CCn1ccc(C)n1)C2
InChIInChI=1S/C23H36N4O4/c1-3-31-22(29)23-8-4-20(25-12-14-30-15-13-25)16-19(23)6-9-26(17-23)21(28)7-11-27-10-5-18(2)24-27/h5,10,19-20H,3-4,6-9,11-17H2,1-2H3/t19-,20+,23-/m1/s1
InChIKeyZBJQAKWPJSIIIT-ZRCGQRJVSA-N
XLogP1.86
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-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,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The IUPAC name of ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate (CID 146045764) is ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate.
What is the SMILES notation for ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The canonical SMILES for ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-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)CCn1ccc(C)n1)C2.
What is the InChIKey of ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
The InChIKey is ZBJQAKWPJSIIIT-ZRCGQRJVSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-3-31-22(29)23-8-4-20(25-12-14-30-15-13-25)16-19(23)6-9-26(17-23)21(28)7-11-27-10-5-18(2)24-27/h5,10,19-20H,3-4,6-9,11-17H2,1-2H3/t19-,20+,23-/m1/s1.
What are the key properties of ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate?
ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,6S,8aS)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 146045764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).