methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate

C18H22N2O3 — CID 121386919

IUPACmethyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
SMILESC/C=C1\C2C=C(C)C[C@]1(NC(=O)OC)c1ccc(OC)nc1C2
InChIInChI=1S/C18H22N2O3/c1-5-13-12-8-11(2)10-18(13,20-17(21)23-4)14-6-7-16(22-3)19-15(14)9-12/h5-8,12H,9-10H2,1-4H3,(H,20,21)/b13-5+/t12?,18-/m1/s1
InChIKeyXBQKLWYZNUSBKM-HNRZYOANSA-N
MW314.39 g/mol
LogP3.11
Rot. Bonds2

About methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate

methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate (PubChem CID 121386919) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
PubChem CID121386919
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Namemethyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
SMILESC/C=C1\C2C=C(C)C[C@]1(NC(=O)OC)c1ccc(OC)nc1C2
InChIInChI=1S/C18H22N2O3/c1-5-13-12-8-11(2)10-18(13,20-17(21)23-4)14-6-7-16(22-3)19-15(14)9-12/h5-8,12H,9-10H2,1-4H3,(H,20,21)/b13-5+/t12?,18-/m1/s1
InChIKeyXBQKLWYZNUSBKM-HNRZYOANSA-N
XLogP3.11
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
The IUPAC name of methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate (CID 121386919) is methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate.
What is the SMILES notation for methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
The canonical SMILES for methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate is C/C=C1\C2C=C(C)C[C@]1(NC(=O)OC)c1ccc(OC)nc1C2.
What is the InChIKey of methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
The InChIKey is XBQKLWYZNUSBKM-HNRZYOANSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-5-13-12-8-11(2)10-18(13,20-17(21)23-4)14-6-7-16(22-3)19-15(14)9-12/h5-8,12H,9-10H2,1-4H3,(H,20,21)/b13-5+/t12?,18-/m1/s1.
What are the key properties of methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate?
methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate has a molecular weight of 314.39 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate is sourced from PubChem (CID 121386919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).