(1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H19N3O3 — CID 124545758

IUPAC(1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1
InChIInChI=1S/C18H19N3O3/c1-20(2)13-6-3-10(24-13)9-19-21-16(22)14-11-4-5-12(15(14)17(21)23)18(11)7-8-18/h3-6,9,11-12,14-15H,7-8H2,1-2H3/b19-9-/t11-,12-,14-,15+/m1/s1
InChIKeyMQPYKMPMFZXFNB-HBQRXHPKSA-N
MW325.37 g/mol
LogP1.88
Rot. Bonds3

About (1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 124545758) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID124545758
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1
InChIInChI=1S/C18H19N3O3/c1-20(2)13-6-3-10(24-13)9-19-21-16(22)14-11-4-5-12(15(14)17(21)23)18(11)7-8-18/h3-6,9,11-12,14-15H,7-8H2,1-2H3/b19-9-/t11-,12-,14-,15+/m1/s1
InChIKeyMQPYKMPMFZXFNB-HBQRXHPKSA-N
XLogP1.88
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 124545758) is (1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is CN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1.
What is the InChIKey of (1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is MQPYKMPMFZXFNB-HBQRXHPKSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-20(2)13-6-3-10(24-13)9-19-21-16(22)14-11-4-5-12(15(14)17(21)23)18(11)7-8-18/h3-6,9,11-12,14-15H,7-8H2,1-2H3/b19-9-/t11-,12-,14-,15+/m1/s1.
What are the key properties of (1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 325.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 124545758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).