[(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride

C27H35ClN2O4 — CID 3050015

IUPAC[(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride
SMILESC=C(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccoc3)[C@H](C2)[C@@H]1C.C=C(C)C(N)=O.Cl
InChIInChI=1S/C23H27NO3.C4H7NO.ClH/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;1-3(2)4(5)6;/h5-7,10,12,14,16,21H,1,8-9,11,13H2,2-4H3;1H2,2H3,(H2,5,6);1H/t16-,21+,23+;;/m0../s1
InChIKeyIQBUNWACJXZAMT-GYENFYIXSA-N
MW487.04 g/mol
LogP4.96
Rot. Bonds5

About [(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride

[(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride (PubChem CID 3050015) has the molecular formula C27H35ClN2O4 and a molecular weight of 487.04 g/mol. Its IUPAC name is [(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name[(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride
PubChem CID3050015
Molecular FormulaC27H35ClN2O4
Molecular Weight487.04 g/mol
Exact Mass486.23
IUPAC Name[(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride
SMILESC=C(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccoc3)[C@H](C2)[C@@H]1C.C=C(C)C(N)=O.Cl
InChIInChI=1S/C23H27NO3.C4H7NO.ClH/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;1-3(2)4(5)6;/h5-7,10,12,14,16,21H,1,8-9,11,13H2,2-4H3;1H2,2H3,(H2,5,6);1H/t16-,21+,23+;;/m0../s1
InChIKeyIQBUNWACJXZAMT-GYENFYIXSA-N
XLogP4.96
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.04
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride with MolForge

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Related Compounds

[(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
5-ethenyl-2-methyl-1-oxidopyridin-1-ium;[(1R,9R,13R)-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 3050037
[10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate
CID 149021389
(1R,9R,13R)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 56843320
(1S,9S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 91809066
(1S,13R)-1,13-dimethyl-10-(3-methylbutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide
CID 129151292
(1R,9S,13R)-10-[2-(4-methoxyphenyl)ethyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 3048361
(1R,9S,13R)-1,13-dimethyl-10-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
CID 3048353
acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 172863882
N-[(1S,9S,13S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]methanesulfonamide
CID 10452628
(1S,9S,13S)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylic acid
CID 101103736
(1R,9R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 25087623

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride?
The IUPAC name of [(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride (CID 3050015) is [(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride.
What is the SMILES notation for [(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride?
The canonical SMILES for [(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride is C=C(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccoc3)[C@H](C2)[C@@H]1C.C=C(C)C(N)=O.Cl.
What is the InChIKey of [(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride?
The InChIKey is IQBUNWACJXZAMT-GYENFYIXSA-N. The full InChI is InChI=1S/C23H27NO3.C4H7NO.ClH/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;1-3(2)4(5)6;/h5-7,10,12,14,16,21H,1,8-9,11,13H2,2-4H3;1H2,2H3,(H2,5,6);1H/t16-,21+,23+;;/m0../s1.
What are the key properties of [(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride?
[(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride has a molecular weight of 487.04 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,13R)-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;2-methylprop-2-enamide;hydrochloride is sourced from PubChem (CID 3050015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).