(1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C21H28N2O3 — CID 140918607

IUPAC(1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)OC2[C@H]2OC(=O)C(CNCc3ccccn3)C2CC1
InChIInChI=1S/C21H28N2O3/c1-14-6-5-10-21(2)19(26-21)18-16(9-8-14)17(20(24)25-18)13-22-12-15-7-3-4-11-23-15/h3-4,6-7,11,16-19,22H,5,8-10,12-13H2,1-2H3/b14-6+/t16?,17?,18-,19?,21+/m0/s1
InChIKeyDOXJVPVVWOZBOA-OCIXWIEPSA-N
MW356.47 g/mol
LogP3.01
Rot. Bonds4

About (1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 140918607) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID140918607
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)OC2[C@H]2OC(=O)C(CNCc3ccccn3)C2CC1
InChIInChI=1S/C21H28N2O3/c1-14-6-5-10-21(2)19(26-21)18-16(9-8-14)17(20(24)25-18)13-22-12-15-7-3-4-11-23-15/h3-4,6-7,11,16-19,22H,5,8-10,12-13H2,1-2H3/b14-6+/t16?,17?,18-,19?,21+/m0/s1
InChIKeyDOXJVPVVWOZBOA-OCIXWIEPSA-N
XLogP3.01
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 140918607) is (1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C/C1=C\CC[C@@]2(C)OC2[C@H]2OC(=O)C(CNCc3ccccn3)C2CC1.
What is the InChIKey of (1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is DOXJVPVVWOZBOA-OCIXWIEPSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-6-5-10-21(2)19(26-21)18-16(9-8-14)17(20(24)25-18)13-22-12-15-7-3-4-11-23-15/h3-4,6-7,11,16-19,22H,5,8-10,12-13H2,1-2H3/b14-6+/t16?,17?,18-,19?,21+/m0/s1.
What are the key properties of (1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 356.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 140918607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).