(1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H26N2O4 — CID 99796157

IUPAC(1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)C[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C19H26N2O4/c1-11(2)9-14(17(22)20-5-7-25-8-6-20)21-18(23)15-12-3-4-13(10-12)16(15)19(21)24/h3-4,11-16H,5-10H2,1-2H3/t12-,13+,14-,15-,16+/m0/s1
InChIKeyJMPKMGUKLHYPQY-XFIYOXNOSA-N
MW346.43 g/mol
LogP1.07
Rot. Bonds4

About (1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99796157) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID99796157
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)C[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C19H26N2O4/c1-11(2)9-14(17(22)20-5-7-25-8-6-20)21-18(23)15-12-3-4-13(10-12)16(15)19(21)24/h3-4,11-16H,5-10H2,1-2H3/t12-,13+,14-,15-,16+/m0/s1
InChIKeyJMPKMGUKLHYPQY-XFIYOXNOSA-N
XLogP1.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99796157) is (1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)C[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JMPKMGUKLHYPQY-XFIYOXNOSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-11(2)9-14(17(22)20-5-7-25-8-6-20)21-18(23)15-12-3-4-13(10-12)16(15)19(21)24/h3-4,11-16H,5-10H2,1-2H3/t12-,13+,14-,15-,16+/m0/s1.
What are the key properties of (1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 346.43 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99796157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).