ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid

C24H38N4O6 — CID 154923026

IUPACethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid
SMILESCCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)Cc1c(C)n[nH]c1C)C2.O=CO
InChIInChI=1S/C23H36N4O4.CH2O2/c1-4-31-22(29)23-7-5-19(26-9-11-30-12-10-26)13-18(23)6-8-27(15-23)21(28)14-20-16(2)24-25-17(20)3;2-1-3/h18-19H,4-15H2,1-3H3,(H,24,25);1H,(H,2,3)/t18-,19+,23-;/m1./s1
InChIKeyPUICMVUAACKOQF-KQCMKQOESA-N
MW478.59 g/mol
LogP1.55
Rot. Bonds5

About ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid

ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid (PubChem CID 154923026) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid.

Molecular Properties

Compound Nameethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid
PubChem CID154923026
Molecular FormulaC24H38N4O6
Molecular Weight478.59 g/mol
Exact Mass478.28
IUPAC Nameethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid
SMILESCCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)Cc1c(C)n[nH]c1C)C2.O=CO
InChIInChI=1S/C23H36N4O4.CH2O2/c1-4-31-22(29)23-7-5-19(26-9-11-30-12-10-26)13-18(23)6-8-27(15-23)21(28)14-20-16(2)24-25-17(20)3;2-1-3/h18-19H,4-15H2,1-3H3,(H,24,25);1H,(H,2,3)/t18-,19+,23-;/m1./s1
InChIKeyPUICMVUAACKOQF-KQCMKQOESA-N
XLogP1.55
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid with MolForge

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Related Compounds

(4aR,6S,8aS)-N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
CID 163333846
ethyl (4aR,6R,8aS)-6-morpholin-4-yl-2-pyrazin-2-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
CID 70724775
ethyl (4aR,6R,8aS)-2-(2-methyl-4-pyridinyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
CID 72886029
ethyl (4aR,6S,8aS)-2-[(3-fluoro-2-methylphenyl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate
CID 146046919
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 124943762
(4aR,6S,8aS)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-morpholin-4-yl-2-propanoyl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154569945
(4aR,6S,8aS)-2-acetyl-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154567742
1-(4-cyclohexylpiperazin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 74238007
(4aR,6S,8aS)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-ethyl-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide;formic acid
CID 154921632
(4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
CID 154565713
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 156603708
ethyl 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]piperidine-1-carboxylate
CID 110695247

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid?
The IUPAC name of ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid (CID 154923026) is ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid.
What is the SMILES notation for ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid?
The canonical SMILES for ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid is CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)Cc1c(C)n[nH]c1C)C2.O=CO.
What is the InChIKey of ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid?
The InChIKey is PUICMVUAACKOQF-KQCMKQOESA-N. The full InChI is InChI=1S/C23H36N4O4.CH2O2/c1-4-31-22(29)23-7-5-19(26-9-11-30-12-10-26)13-18(23)6-8-27(15-23)21(28)14-20-16(2)24-25-17(20)3;2-1-3/h18-19H,4-15H2,1-3H3,(H,24,25);1H,(H,2,3)/t18-,19+,23-;/m1./s1.
What are the key properties of ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid?
ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid has a molecular weight of 478.59 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,6S,8aS)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxylate;formic acid is sourced from PubChem (CID 154923026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).