methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate

C47H40N4O2 — CID 130450942

IUPACmethyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C47H40N4O2/c1-53-43(52)33-32-35-34-42(50-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)49-45(44(35)48)51-47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-34H,48H2,1H3,(H2,49,50,51)/b33-32+
InChIKeyOAMXMTJRXFFTRR-ULIFNZDWSA-N
MW692.86 g/mol
LogP9.66
Rot. Bonds12

About methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate

methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate (PubChem CID 130450942) has the molecular formula C47H40N4O2 and a molecular weight of 692.86 g/mol. Its IUPAC name is methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate
PubChem CID130450942
Molecular FormulaC47H40N4O2
Molecular Weight692.86 g/mol
Exact Mass692.32
IUPAC Namemethyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C47H40N4O2/c1-53-43(52)33-32-35-34-42(50-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)49-45(44(35)48)51-47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-34H,48H2,1H3,(H2,49,50,51)/b33-32+
InChIKeyOAMXMTJRXFFTRR-ULIFNZDWSA-N
XLogP9.66
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 59.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate
CID 19429838
methyl (E)-3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate
CID 22724292
methyl (E)-3-[4-methyl-6-(tritylamino)-2-pyridinyl]prop-2-enoate
CID 68463843
(E)-3-[4-methyl-6-(tritylamino)-2-pyridinyl]prop-2-enoic acid
CID 68465827
Methyl 3-[3-[3-[(3-amino-2-pyridinyl)amino]phenyl]phenyl]prop-2-enoate
CID 69897620
Methyl 3-[4-methyl-6-(tritylamino)-2-pyridinyl]prop-2-enoate
CID 77502984
3-[4-Methyl-6-(tritylamino)-2-pyridinyl]prop-2-enoic acid
CID 77503207
4-benzyl-2-N,6-N-ditritylpyridine-2,3,6-triamine
CID 126677718
methyl (E)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enoate
CID 130431966
(E)-3-[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]but-2-en-1-ol
CID 130435919
3-[3-Amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-yn-1-ol
CID 130450634
3-[(E)-1-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]-3-oxoprop-1-enyl]benzonitrile
CID 130450640

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate (CID 130450942) is methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate is COC(=O)/C=C/c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N.
What is the InChIKey of methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate?
The InChIKey is OAMXMTJRXFFTRR-ULIFNZDWSA-N. The full InChI is InChI=1S/C47H40N4O2/c1-53-43(52)33-32-35-34-42(50-46(36-20-8-2-9-21-36,37-22-10-3-11-23-37)38-24-12-4-13-25-38)49-45(44(35)48)51-47(39-26-14-5-15-27-39,40-28-16-6-17-29-40)41-30-18-7-19-31-41/h2-34H,48H2,1H3,(H2,49,50,51)/b33-32+.
What are the key properties of methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate?
methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate has a molecular weight of 692.86 g/mol, XLogP of 9.66, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-amino-2,6-bis(tritylamino)-4-pyridinyl]prop-2-enoate is sourced from PubChem (CID 130450942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).