(1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H21N3O4 — CID 124763451

IUPAC(1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1/N=C\c1ccc(CN3CCOCC3)o1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C19H21N3O4/c23-18-16-12-1-2-13(9-12)17(16)19(24)22(18)20-10-14-3-4-15(26-14)11-21-5-7-25-8-6-21/h1-4,10,12-13,16-17H,5-9,11H2/b20-10-/t12-,13-,16+,17+/m0/s1
InChIKeyMREMLKNSZWUHNB-QSEOVUAOSA-N
MW355.39 g/mol
LogP1.25
Rot. Bonds4

About (1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124763451) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124763451
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1/N=C\c1ccc(CN3CCOCC3)o1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C19H21N3O4/c23-18-16-12-1-2-13(9-12)17(16)19(24)22(18)20-10-14-3-4-15(26-14)11-21-5-7-25-8-6-21/h1-4,10,12-13,16-17H,5-9,11H2/b20-10-/t12-,13-,16+,17+/m0/s1
InChIKeyMREMLKNSZWUHNB-QSEOVUAOSA-N
XLogP1.25
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124763451) is (1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1/N=C\c1ccc(CN3CCOCC3)o1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MREMLKNSZWUHNB-QSEOVUAOSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-18-16-12-1-2-13(9-12)17(16)19(24)22(18)20-10-14-3-4-15(26-14)11-21-5-7-25-8-6-21/h1-4,10,12-13,16-17H,5-9,11H2/b20-10-/t12-,13-,16+,17+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 355.39 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[(Z)-[5-(morpholin-4-ylmethyl)furan-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124763451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).