methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate

C29H31N5O3 — CID 90152271

IUPACmethyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)Nc2cccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)c2)cc1
InChIInChI=1S/C29H31N5O3/c1-37-29(36)22-9-7-20(8-10-22)15-28(35)32-24-5-2-4-21(14-24)18-34-13-3-6-26(19-34)31-25-11-12-27-23(16-25)17-30-33-27/h2,4-5,7-12,14,16-17,26,31H,3,6,13,15,18-19H2,1H3,(H,30,33)(H,32,35)
InChIKeyBOANZDYFLWNSRE-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.61
Rot. Bonds8

About methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate

methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate (PubChem CID 90152271) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate
PubChem CID90152271
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Namemethyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(CC(=O)Nc2cccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)c2)cc1
InChIInChI=1S/C29H31N5O3/c1-37-29(36)22-9-7-20(8-10-22)15-28(35)32-24-5-2-4-21(14-24)18-34-13-3-6-26(19-34)31-25-11-12-27-23(16-25)17-30-33-27/h2,4-5,7-12,14,16-17,26,31H,3,6,13,15,18-19H2,1H3,(H,30,33)(H,32,35)
InChIKeyBOANZDYFLWNSRE-UHFFFAOYSA-N
XLogP4.61
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate 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

N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 143703811
N-[(3R)-1-[(3-methylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 58022538
N-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 25009015
2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethyl benzoate
CID 66716183
N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599558
3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]benzenesulfinamide
CID 143915550
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599070
N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 57446055
N-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44594373
N-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 25010600
N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 58022548
2-[4-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 25009893

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate (CID 90152271) is methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate is COC(=O)c1ccc(CC(=O)Nc2cccc(CN3CCCC(Nc4ccc5[nH]ncc5c4)C3)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate?
The InChIKey is BOANZDYFLWNSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-37-29(36)22-9-7-20(8-10-22)15-28(35)32-24-5-2-4-21(14-24)18-34-13-3-6-26(19-34)31-25-11-12-27-23(16-25)17-30-33-27/h2,4-5,7-12,14,16-17,26,31H,3,6,13,15,18-19H2,1H3,(H,30,33)(H,32,35).
What are the key properties of methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate?
methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate has a molecular weight of 497.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate is sourced from PubChem (CID 90152271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).