[(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate

C23H27NO3 — CID 50909057

IUPAC[(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(Cc3ccoc3)[C@@H](C2)[C@H]1C
InChIInChI=1S/C23H27NO3/c1-15(2)22(25)27-19-6-5-18-11-21-16(3)23(4,20(18)12-19)8-9-24(21)13-17-7-10-26-14-17/h5-7,10,12,14,16,21H,1,8-9,11,13H2,2-4H3/t16-,21+,23+/m1/s1
InChIKeyGLKBBDDBLQKTGS-HNKPZJSLSA-N
MW365.47 g/mol
LogP4.49
Rot. Bonds4

About [(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate

[(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate (PubChem CID 50909057) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is [(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate
PubChem CID50909057
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name[(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(Cc3ccoc3)[C@@H](C2)[C@H]1C
InChIInChI=1S/C23H27NO3/c1-15(2)22(25)27-19-6-5-18-11-21-16(3)23(4,20(18)12-19)8-9-24(21)13-17-7-10-26-14-17/h5-7,10,12,14,16,21H,1,8-9,11,13H2,2-4H3/t16-,21+,23+/m1/s1
InChIKeyGLKBBDDBLQKTGS-HNKPZJSLSA-N
XLogP4.49
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate (CID 50909057) is [(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(Cc3ccoc3)[C@@H](C2)[C@H]1C.
What is the InChIKey of [(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate?
The InChIKey is GLKBBDDBLQKTGS-HNKPZJSLSA-N. The full InChI is InChI=1S/C23H27NO3/c1-15(2)22(25)27-19-6-5-18-11-21-16(3)23(4,20(18)12-19)8-9-24(21)13-17-7-10-26-14-17/h5-7,10,12,14,16,21H,1,8-9,11,13H2,2-4H3/t16-,21+,23+/m1/s1.
What are the key properties of [(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate?
[(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate has a molecular weight of 365.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,13S)-10-(furan-3-ylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 50909057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).