(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C21H28N2O3 — CID 44567737

IUPAC(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3cccnc3)[C@@H]2CC1
InChIInChI=1S/C21H28N2O3/c1-14-5-3-9-21(2)19(26-21)18-16(8-7-14)17(20(24)25-18)13-23-12-15-6-4-10-22-11-15/h4-6,10-11,16-19,23H,3,7-9,12-13H2,1-2H3/b14-5+/t16-,17-,18-,19-,21+/m0/s1
InChIKeyBEQNYRVQFZJHSB-CBNWJLHGSA-N
MW356.47 g/mol
LogP3.01
Rot. Bonds4

About (1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 44567737) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID44567737
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3cccnc3)[C@@H]2CC1
InChIInChI=1S/C21H28N2O3/c1-14-5-3-9-21(2)19(26-21)18-16(8-7-14)17(20(24)25-18)13-23-12-15-6-4-10-22-11-15/h4-6,10-11,16-19,23H,3,7-9,12-13H2,1-2H3/b14-5+/t16-,17-,18-,19-,21+/m0/s1
InChIKeyBEQNYRVQFZJHSB-CBNWJLHGSA-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'}

Analyze (1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 44567737) is (1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3cccnc3)[C@@H]2CC1.
What is the InChIKey of (1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is BEQNYRVQFZJHSB-CBNWJLHGSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-5-3-9-21(2)19(26-21)18-16(8-7-14)17(20(24)25-18)13-23-12-15-6-4-10-22-11-15/h4-6,10-11,16-19,23H,3,7-9,12-13H2,1-2H3/b14-5+/t16-,17-,18-,19-,21+/m0/s1.
What are the key properties of (1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-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,2S,4R,7E,11S,12R)-4,8-dimethyl-12-[(pyridin-3-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 44567737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).