(13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene

C24H26N2O — CID 3004164

IUPAC(13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
SMILESCO/C=C1\CCC2c3c(c4ccccc4n3C)CC1N2Cc1ccccc1
InChIInChI=1S/C24H26N2O/c1-25-21-11-7-6-10-19(21)20-14-23-18(16-27-2)12-13-22(24(20)25)26(23)15-17-8-4-3-5-9-17/h3-11,16,22-23H,12-15H2,1-2H3/b18-16+
InChIKeyVSYRTEWLMHILPJ-FBMGVBCBSA-N
MW358.49 g/mol
LogP4.97
Rot. Bonds3

About (13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene

(13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene (PubChem CID 3004164) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is (13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene.

Molecular Properties

Compound Name(13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
PubChem CID3004164
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name(13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene
SMILESCO/C=C1\CCC2c3c(c4ccccc4n3C)CC1N2Cc1ccccc1
InChIInChI=1S/C24H26N2O/c1-25-21-11-7-6-10-19(21)20-14-23-18(16-27-2)12-13-22(24(20)25)26(23)15-17-8-4-3-5-9-17/h3-11,16,22-23H,12-15H2,1-2H3/b18-16+
InChIKeyVSYRTEWLMHILPJ-FBMGVBCBSA-N
XLogP4.97
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The IUPAC name of (13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene (CID 3004164) is (13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene.
What is the SMILES notation for (13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The canonical SMILES for (13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene is CO/C=C1\CCC2c3c(c4ccccc4n3C)CC1N2Cc1ccccc1.
What is the InChIKey of (13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
The InChIKey is VSYRTEWLMHILPJ-FBMGVBCBSA-N. The full InChI is InChI=1S/C24H26N2O/c1-25-21-11-7-6-10-19(21)20-14-23-18(16-27-2)12-13-22(24(20)25)26(23)15-17-8-4-3-5-9-17/h3-11,16,22-23H,12-15H2,1-2H3/b18-16+.
What are the key properties of (13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene?
(13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene has a molecular weight of 358.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-16-benzyl-13-(methoxymethylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene is sourced from PubChem (CID 3004164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).