methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate

C31H29N3O3 — CID 123143457

IUPACmethyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cncc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)c2ccccc2)c1
InChIInChI=1S/C31H29N3O3/c1-33(2)28-16-14-26(15-17-28)25-12-9-23(10-13-25)22-34(31(36)27-7-5-4-6-8-27)29-19-24(20-32-21-29)11-18-30(35)37-3/h4-21H,22H2,1-3H3
InChIKeyRIGHCXVKVKDIGV-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.85
Rot. Bonds8

About methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate

methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 123143457) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
PubChem CID123143457
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Namemethyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cncc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)c2ccccc2)c1
InChIInChI=1S/C31H29N3O3/c1-33(2)28-16-14-26(15-17-28)25-12-9-23(10-13-25)22-34(31(36)27-7-5-4-6-8-27)29-19-24(20-32-21-29)11-18-30(35)37-3/h4-21H,22H2,1-3H3
InChIKeyRIGHCXVKVKDIGV-UHFFFAOYSA-N
XLogP5.85
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

(E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methoxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 135310440
methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
CID 118370854
methyl (E)-3-[3-[acetyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 138657691
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(1,4-dioxane-2-carbonyl)amino]phenyl]prop-2-enoate
CID 140902101
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-oxocyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717027
methyl (E)-3-[3-[(4-aminocyclohexanecarbonyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 135310506
(E)-3-[3-[(3,4-difluorobenzoyl)-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoic acid
CID 135310349
methyl (E)-3-[3-[methyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 145157219
methyl (E)-3-[3-[[4-[4-(dimethylamino)phenyl]phenyl]methyl-(4-methylsulfonylcyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717146
methane;methyl (E)-3-[3-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[5-[benzoyl-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[cyclohexanecarbonyl-[deuterio-[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 157262001
methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate
CID 86756173
methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
CID 76777420

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate (CID 123143457) is methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate is COC(=O)C=Cc1cncc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)c2ccccc2)c1.
What is the InChIKey of methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is RIGHCXVKVKDIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-33(2)28-16-14-26(15-17-28)25-12-9-23(10-13-25)22-34(31(36)27-7-5-4-6-8-27)29-19-24(20-32-21-29)11-18-30(35)37-3/h4-21H,22H2,1-3H3.
What are the key properties of methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?
methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 491.59 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 123143457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).