phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

C26H21N5O3 — CID 155947022

IUPACphenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C(=O)OCc2nc3ccccc3c3ccccc23)n2nnnc2C)c1
InChIInChI=1S/C26H21N5O3/c1-17-28-29-30-31(17)25(15-18-8-7-9-19(14-18)33-2)26(32)34-16-24-22-12-4-3-10-20(22)21-11-5-6-13-23(21)27-24/h3-15H,16H2,1-2H3/b25-15+
InChIKeyUFYAAUVKSPRSHI-MFKUBSTISA-N
MW451.49 g/mol
LogP4.43
Rot. Bonds6

About phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (PubChem CID 155947022) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Namephenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
PubChem CID155947022
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Namephenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCOc1cccc(/C=C(\C(=O)OCc2nc3ccccc3c3ccccc23)n2nnnc2C)c1
InChIInChI=1S/C26H21N5O3/c1-17-28-29-30-31(17)25(15-18-8-7-9-19(14-18)33-2)26(32)34-16-24-22-12-4-3-10-20(22)21-11-5-6-13-23(21)27-24/h3-15H,16H2,1-2H3/b25-15+
InChIKeyUFYAAUVKSPRSHI-MFKUBSTISA-N
XLogP4.43
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(4-aminoquinazolin-2-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 31223042
naphthalen-1-ylmethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908880
quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155944202
(2-phenoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556835
(Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
CID 78838813
(3-fluoro-4-methoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6520692
(Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide
CID 78857771
2-oxopropyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908907
(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
CID 167941423
methyl 4-[[(Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoyl]oxymethyl]benzoate
CID 6533691
[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 18277048
(Z)-3-(3-methoxyphenyl)-N-methyl-2-(5-methyltetrazol-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78837046

Frequently Asked Questions

What is the IUPAC name of phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (CID 155947022) is phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is COc1cccc(/C=C(\C(=O)OCc2nc3ccccc3c3ccccc23)n2nnnc2C)c1.
What is the InChIKey of phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The InChIKey is UFYAAUVKSPRSHI-MFKUBSTISA-N. The full InChI is InChI=1S/C26H21N5O3/c1-17-28-29-30-31(17)25(15-18-8-7-9-19(14-18)33-2)26(32)34-16-24-22-12-4-3-10-20(22)21-11-5-6-13-23(21)27-24/h3-15H,16H2,1-2H3/b25-15+.
What are the key properties of phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate has a molecular weight of 451.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 155947022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).