methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

C20H24N2O2 — CID 163007204

IUPACmethyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
SMILESCC=C1CN[C@H]2Cc3c([nH]c4ccccc34)CC[C@@H]1[C@H]2C(=O)OC
InChIInChI=1S/C20H24N2O2/c1-3-12-11-21-18-10-15-14-6-4-5-7-16(14)22-17(15)9-8-13(12)19(18)20(23)24-2/h3-7,13,18-19,21-22H,8-11H2,1-2H3/t13-,18-,19+/m0/s1
InChIKeyUIAQMVWTUPATMZ-FASAQXTFSA-N
MW324.42 g/mol
LogP2.98
Rot. Bonds1

About methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate (PubChem CID 163007204) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
PubChem CID163007204
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Namemethyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
SMILESCC=C1CN[C@H]2Cc3c([nH]c4ccccc34)CC[C@@H]1[C@H]2C(=O)OC
InChIInChI=1S/C20H24N2O2/c1-3-12-11-21-18-10-15-14-6-4-5-7-16(14)22-17(15)9-8-13(12)19(18)20(23)24-2/h3-7,13,18-19,21-22H,8-11H2,1-2H3/t13-,18-,19+/m0/s1
InChIKeyUIAQMVWTUPATMZ-FASAQXTFSA-N
XLogP2.98
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?
The IUPAC name of methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate (CID 163007204) is methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate.
What is the SMILES notation for methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?
The canonical SMILES for methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate is CC=C1CN[C@H]2Cc3c([nH]c4ccccc34)CC[C@@H]1[C@H]2C(=O)OC.
What is the InChIKey of methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?
The InChIKey is UIAQMVWTUPATMZ-FASAQXTFSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-12-11-21-18-10-15-14-6-4-5-7-16(14)22-17(15)9-8-13(12)19(18)20(23)24-2/h3-7,13,18-19,21-22H,8-11H2,1-2H3/t13-,18-,19+/m0/s1.
What are the key properties of methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?
methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,14R,18R)-15-ethylidene-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate is sourced from PubChem (CID 163007204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).