(3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one

C34H31N5O2 — CID 23139222

IUPAC(3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one
SMILESCOc1ccc(Cn2nnnc2/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C34H31N5O2/c1-41-31-19-17-26(18-20-31)24-39-33(35-36-37-39)23-27-25-38(22-21-32(27)40)34(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,23H,21-22,24-25H2,1H3/b27-23-
InChIKeyWRJBPHIXRFVRSL-VYIQYICTSA-N
MW541.66 g/mol
LogP5.38
Rot. Bonds8

About (3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one

(3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one (PubChem CID 23139222) has the molecular formula C34H31N5O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is (3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one.

Molecular Properties

Compound Name(3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one
PubChem CID23139222
Molecular FormulaC34H31N5O2
Molecular Weight541.66 g/mol
Exact Mass541.25
IUPAC Name(3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one
SMILESCOc1ccc(Cn2nnnc2/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C34H31N5O2/c1-41-31-19-17-26(18-20-31)24-39-33(35-36-37-39)23-27-25-38(22-21-32(27)40)34(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,23H,21-22,24-25H2,1H3/b27-23-
InChIKeyWRJBPHIXRFVRSL-VYIQYICTSA-N
XLogP5.38
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one?
The IUPAC name of (3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one (CID 23139222) is (3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one.
What is the SMILES notation for (3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one?
The canonical SMILES for (3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one is COc1ccc(Cn2nnnc2/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)cc1.
What is the InChIKey of (3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one?
The InChIKey is WRJBPHIXRFVRSL-VYIQYICTSA-N. The full InChI is InChI=1S/C34H31N5O2/c1-41-31-19-17-26(18-20-31)24-39-33(35-36-37-39)23-27-25-38(22-21-32(27)40)34(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,23H,21-22,24-25H2,1H3/b27-23-.
What are the key properties of (3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one?
(3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one has a molecular weight of 541.66 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]-1-tritylpiperidin-4-one is sourced from PubChem (CID 23139222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).