[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate

C27H25N5O4 — CID 6417506

IUPAC[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(N)CC(=O)Oc2ccccc2NC(=O)Nc2ccc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C27H25N5O4/c1-35-20-13-11-18(12-14-20)21(28)17-26(33)36-24-10-6-5-9-23(24)29-27(34)30-25-16-15-22(31-32-25)19-7-3-2-4-8-19/h2-16,21H,17,28H2,1H3,(H2,29,30,32,34)
InChIKeyLBPPTLWIERLFGI-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.79
Rot. Bonds8

About [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate

[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate (PubChem CID 6417506) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
PubChem CID6417506
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(C(N)CC(=O)Oc2ccccc2NC(=O)Nc2ccc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C27H25N5O4/c1-35-20-13-11-18(12-14-20)21(28)17-26(33)36-24-10-6-5-9-23(24)29-27(34)30-25-16-15-22(31-32-25)19-7-3-2-4-8-19/h2-16,21H,17,28H2,1H3,(H2,29,30,32,34)
InChIKeyLBPPTLWIERLFGI-UHFFFAOYSA-N
XLogP4.79
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate 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

[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate
CID 6417465
[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6841216
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(3-fluorophenyl)propanoate
CID 6417494
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate
CID 6417493
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate
CID 6417637
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate
CID 6417801
2-amino-2-phenyl-N-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenoxy]acetamide
CID 6417496
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate
CID 6417715
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
CID 6417770
(3S)-3-amino-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 101486990
1-[2-[[3-(carbamoylamino)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417633
2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate
CID 6417616

Frequently Asked Questions

What is the IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate (CID 6417506) is [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate is COc1ccc(C(N)CC(=O)Oc2ccccc2NC(=O)Nc2ccc(-c3ccccc3)nn2)cc1.
What is the InChIKey of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate?
The InChIKey is LBPPTLWIERLFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-35-20-13-11-18(12-14-20)21(28)17-26(33)36-24-10-6-5-9-23(24)29-27(34)30-25-16-15-22(31-32-25)19-7-3-2-4-8-19/h2-16,21H,17,28H2,1H3,(H2,29,30,32,34).
What are the key properties of [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate?
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate has a molecular weight of 483.53 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 6417506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).