methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate

C34H34N4O5 — CID 123810166

IUPACmethyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCC2CCN(c3ncc(NC(O)c4oc5ccc(-c6ccccc6)cc5c4C)cn3)CC2)c1
InChIInChI=1S/C34H34N4O5/c1-22-29-18-25(24-7-4-3-5-8-24)11-12-30(29)43-31(22)32(39)37-27-19-35-34(36-20-27)38-15-13-23(14-16-38)21-42-28-10-6-9-26(17-28)33(40)41-2/h3-12,17-20,23,32,37,39H,13-16,21H2,1-2H3
InChIKeyLRFXDDZFUMPQKG-UHFFFAOYSA-N
MW578.67 g/mol
LogP6.38
Rot. Bonds9

About methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate

methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate (PubChem CID 123810166) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate
PubChem CID123810166
Molecular FormulaC34H34N4O5
Molecular Weight578.67 g/mol
Exact Mass578.25
IUPAC Namemethyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCC2CCN(c3ncc(NC(O)c4oc5ccc(-c6ccccc6)cc5c4C)cn3)CC2)c1
InChIInChI=1S/C34H34N4O5/c1-22-29-18-25(24-7-4-3-5-8-24)11-12-30(29)43-31(22)32(39)37-27-19-35-34(36-20-27)38-15-13-23(14-16-38)21-42-28-10-6-9-26(17-28)33(40)41-2/h3-12,17-20,23,32,37,39H,13-16,21H2,1-2H3
InChIKeyLRFXDDZFUMPQKG-UHFFFAOYSA-N
XLogP6.38
TPSA109.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]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

methyl 3-[(1-pyridin-2-ylpiperidin-4-yl)methoxy]benzoate
CID 90086497
methyl 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 71077920
3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 159768883
N-[6-[4-[[3-(dihydroxymethyl)phenoxy]methyl]piperidin-1-yl]-2,3-dihydropyridin-3-yl]-3-methyl-5-phenyl-1-benzothiophene-2-carboxamide
CID 123997473
methyl 3-[[2-[3-(phenoxymethyl)piperidin-1-yl]acetyl]amino]benzoate
CID 86972356
3-[[1-[5-(2,1-benzoxazole-3-carbonylamino)-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839511
methyl 3-(pyrrolidin-3-ylmethoxy)benzoate;hydrochloride
CID 56830232
5-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropan-2-yl]amino]pyridine-2-carboxylic acid
CID 68629041
3-[[1-[5-[(2-benzylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56839514
methyl 3-anilinooxybenzoate
CID 54183467
4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 175154639
3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid
CID 159414721

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate?
The IUPAC name of methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate (CID 123810166) is methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate is COC(=O)c1cccc(OCC2CCN(c3ncc(NC(O)c4oc5ccc(-c6ccccc6)cc5c4C)cn3)CC2)c1.
What is the InChIKey of methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate?
The InChIKey is LRFXDDZFUMPQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O5/c1-22-29-18-25(24-7-4-3-5-8-24)11-12-30(29)43-31(22)32(39)37-27-19-35-34(36-20-27)38-15-13-23(14-16-38)21-42-28-10-6-9-26(17-28)33(40)41-2/h3-12,17-20,23,32,37,39H,13-16,21H2,1-2H3.
What are the key properties of methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate?
methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate has a molecular weight of 578.67 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[5-[[hydroxy-(3-methyl-5-phenyl-1-benzofuran-2-yl)methyl]amino]pyrimidin-2-yl]piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 123810166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).