methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate

C33H31N3O4 — CID 67425764

IUPACmethyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(=O)ccc-2cn1CC1CCN(Cc2cc(-c3ccccc3)no2)CC1
InChIInChI=1S/C33H31N3O4/c1-39-33(38)32-31(25-10-6-3-7-11-25)29-18-27(37)13-12-26(29)21-36(32)20-23-14-16-35(17-15-23)22-28-19-30(34-40-28)24-8-4-2-5-9-24/h2-13,18-19,21,23H,14-17,20,22H2,1H3
InChIKeyPNQDLWKCHHPFPD-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.97
Rot. Bonds7

About methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate

methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate (PubChem CID 67425764) has the molecular formula C33H31N3O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate
PubChem CID67425764
Molecular FormulaC33H31N3O4
Molecular Weight533.63 g/mol
Exact Mass533.23
IUPAC Namemethyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(=O)ccc-2cn1CC1CCN(Cc2cc(-c3ccccc3)no2)CC1
InChIInChI=1S/C33H31N3O4/c1-39-33(38)32-31(25-10-6-3-7-11-25)29-18-27(37)13-12-26(29)21-36(32)20-23-14-16-35(17-15-23)22-28-19-30(34-40-28)24-8-4-2-5-9-24/h2-13,18-19,21,23H,14-17,20,22H2,1H3
InChIKeyPNQDLWKCHHPFPD-UHFFFAOYSA-N
XLogP5.97
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate 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-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]acetyl chloride
CID 58504285
5-phenyl-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]furan-2-carboxamide
CID 66989615
N-(3-ethoxypropyl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 55663692
2-methyl-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]-1,3-benzothiazole-5-carboxamide
CID 70876612
N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]-2-pyridin-3-ylacetamide
CID 131913778
2-amino-6-ethoxy-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-4-carboxamide
CID 58504202
4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide
CID 58503963
[1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62372265
1-(3,4-dichlorophenyl)-3-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]propan-1-one
CID 58504172
4-amino-5-cyano-6-ethoxy-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
CID 46836252
5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99929505
1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 30760408

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate?
The IUPAC name of methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate (CID 67425764) is methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate is COC(=O)c1c(-c2ccccc2)c2cc(=O)ccc-2cn1CC1CCN(Cc2cc(-c3ccccc3)no2)CC1.
What is the InChIKey of methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate?
The InChIKey is PNQDLWKCHHPFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O4/c1-39-33(38)32-31(25-10-6-3-7-11-25)29-18-27(37)13-12-26(29)21-36(32)20-23-14-16-35(17-15-23)22-28-19-30(34-40-28)24-8-4-2-5-9-24/h2-13,18-19,21,23H,14-17,20,22H2,1H3.
What are the key properties of methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate?
methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-4-phenyl-2-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxylate is sourced from PubChem (CID 67425764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).