methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate

C31H32N4O4 — CID 69300016

IUPACmethyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate
SMILESCC[C@H](CC(=O)OC)c1ccc(Cn2nccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1
InChIInChI=1S/C31H32N4O4/c1-4-23(19-29(36)39-3)24-11-9-22(10-12-24)20-35-30(37)27(17-18-32-35)25-13-15-26(16-14-25)33-31(38)34-28-8-6-5-7-21(28)2/h5-18,23H,4,19-20H2,1-3H3,(H2,33,34,38)/t23-/m1/s1
InChIKeyKAIMGSAWALJUDI-HSZRJFAPSA-N
MW524.62 g/mol
LogP5.97
Rot. Bonds9

About methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate

methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate (PubChem CID 69300016) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate
PubChem CID69300016
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Namemethyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate
SMILESCC[C@H](CC(=O)OC)c1ccc(Cn2nccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1
InChIInChI=1S/C31H32N4O4/c1-4-23(19-29(36)39-3)24-11-9-22(10-12-24)20-35-30(37)27(17-18-32-35)25-13-15-26(16-14-25)33-31(38)34-28-8-6-5-7-21(28)2/h5-18,23H,4,19-20H2,1-3H3,(H2,33,34,38)/t23-/m1/s1
InChIKeyKAIMGSAWALJUDI-HSZRJFAPSA-N
XLogP5.97
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate with MolForge

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Related Compounds

sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid
CID 173156568
methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate
CID 69300136
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate
CID 122587519
2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid
CID 10073936
2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
CID 141036417
1-(3,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 769282
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
1-[4-(3-amino-1-methylindazol-4-yl)phenyl]-3-(2-methylphenyl)urea
CID 11485553
methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
CID 143818662
methyl 2-[[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]carbamoylamino]acetate
CID 11145392
methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 18339710

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate?
The IUPAC name of methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate (CID 69300016) is methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate.
What is the SMILES notation for methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate?
The canonical SMILES for methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate is CC[C@H](CC(=O)OC)c1ccc(Cn2nccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1.
What is the InChIKey of methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate?
The InChIKey is KAIMGSAWALJUDI-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-4-23(19-29(36)39-3)24-11-9-22(10-12-24)20-35-30(37)27(17-18-32-35)25-13-15-26(16-14-25)33-31(38)34-28-8-6-5-7-21(28)2/h5-18,23H,4,19-20H2,1-3H3,(H2,33,34,38)/t23-/m1/s1.
What are the key properties of methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate?
methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate has a molecular weight of 524.62 g/mol, XLogP of 5.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate is sourced from PubChem (CID 69300016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).