methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

C29H30N4O3 — CID 158523107

IUPACmethyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3ccc4cnn(C)c4c3)c2)cc1
InChIInChI=1S/C29H30N4O3/c1-31-27-18-24(13-14-25(27)19-30-31)23-7-6-8-26(17-23)33(29(35)32-15-4-3-5-16-32)20-21-9-11-22(12-10-21)28(34)36-2/h6-14,17-19H,3-5,15-16,20H2,1-2H3
InChIKeyXQIVCRZLPCFALN-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.64
Rot. Bonds5

About methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (PubChem CID 158523107) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
PubChem CID158523107
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Namemethyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3ccc4cnn(C)c4c3)c2)cc1
InChIInChI=1S/C29H30N4O3/c1-31-27-18-24(13-14-25(27)19-30-31)23-7-6-8-26(17-23)33(29(35)32-15-4-3-5-16-32)20-21-9-11-22(12-10-21)28(34)36-2/h6-14,17-19H,3-5,15-16,20H2,1-2H3
InChIKeyXQIVCRZLPCFALN-UHFFFAOYSA-N
XLogP5.64
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
N-[3-(1-methylindazol-6-yl)phenyl]-1,1-dioxo-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
CID 140894813
methyl 4-[[3-(furan-3-yl)-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166485
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158141376
N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160589820
methane;N-(3-methoxyphenyl)piperidine-1-carboxamide;methyl 4-(bromomethyl)benzoate;methyl 4-[[3-methoxy-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 159536827
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide
CID 158288908
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (CID 158523107) is methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3ccc4cnn(C)c4c3)c2)cc1.
What is the InChIKey of methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The InChIKey is XQIVCRZLPCFALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-31-27-18-24(13-14-25(27)19-30-31)23-7-6-8-26(17-23)33(29(35)32-15-4-3-5-16-32)20-21-9-11-22(12-10-21)28(34)36-2/h6-14,17-19H,3-5,15-16,20H2,1-2H3.
What are the key properties of methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate has a molecular weight of 482.58 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 158523107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).