3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid

C27H31N3O4 — CID 137455971

IUPAC3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(CC2CCN(C(=O)N3CC4(CCC(=O)N4)C3)CC2)cc1
InChIInChI=1S/C27H31N3O4/c1-18-14-22(25(32)33)6-7-23(18)21-4-2-19(3-5-21)15-20-9-12-29(13-10-20)26(34)30-16-27(17-30)11-8-24(31)28-27/h2-7,14,20H,8-13,15-17H2,1H3,(H,28,31)(H,32,33)
InChIKeyODOYNWXBVCANPC-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.70
Rot. Bonds4

About 3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid

3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 137455971) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid
PubChem CID137455971
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccc(CC2CCN(C(=O)N3CC4(CCC(=O)N4)C3)CC2)cc1
InChIInChI=1S/C27H31N3O4/c1-18-14-22(25(32)33)6-7-23(18)21-4-2-19(3-5-21)15-20-9-12-29(13-10-20)26(34)30-16-27(17-30)11-8-24(31)28-27/h2-7,14,20H,8-13,15-17H2,1H3,(H,28,31)(H,32,33)
InChIKeyODOYNWXBVCANPC-UHFFFAOYSA-N
XLogP3.70
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid 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 4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoate
CID 137455973
4-(4-ethylphenyl)-3-methylbenzoic acid
CID 53225239
4-(4-acetylphenyl)-3-methylbenzoic acid
CID 53226031
2-(4-bromo-2-methylbenzoyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456057
4-[[1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70733490
[4-[(4-chloro-2-methylphenyl)methyl]piperidin-1-yl]-(6-hydroxy-6-methyl-2,5-diazaspiro[3.4]octan-2-yl)methanone
CID 137468309
(2R)-2-amino-3-hydroxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]propan-1-one
CID 142480196
(4-benzylpiperidin-1-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 108989730
4-(4-ethoxycarbonylphenyl)-3-methylbenzoic acid
CID 53227859
4-[(1-acetylpiperidin-4-yl)methyl]-N-cyclopropylbenzamide
CID 110198053
4-[4-(dimethylcarbamoyl)phenyl]-3-methylbenzoic acid
CID 53227797
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid (CID 137455971) is 3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid is Cc1cc(C(=O)O)ccc1-c1ccc(CC2CCN(C(=O)N3CC4(CCC(=O)N4)C3)CC2)cc1.
What is the InChIKey of 3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is ODOYNWXBVCANPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-18-14-22(25(32)33)6-7-23(18)21-4-2-19(3-5-21)15-20-9-12-29(13-10-20)26(34)30-16-27(17-30)11-8-24(31)28-27/h2-7,14,20H,8-13,15-17H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid?
3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 461.56 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[[1-(6-oxo-2,5-diazaspiro[3.4]octane-2-carbonyl)piperidin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 137455971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).