4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid

C28H27N5O3 — CID 67377948

IUPAC4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid
SMILESCc1ccccc1-n1ccc2c1ncc1c(-c3ccc(C4(O)CCN(C(=O)O)CC4)cc3)nc(C)n12
InChIInChI=1S/C28H27N5O3/c1-18-5-3-4-6-22(18)32-14-11-23-26(32)29-17-24-25(30-19(2)33(23)24)20-7-9-21(10-8-20)28(36)12-15-31(16-13-28)27(34)35/h3-11,14,17,36H,12-13,15-16H2,1-2H3,(H,34,35)
InChIKeyLVLGZSJFGLLNSQ-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.92
Rot. Bonds3

About 4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid

4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid (PubChem CID 67377948) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid
PubChem CID67377948
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid
SMILESCc1ccccc1-n1ccc2c1ncc1c(-c3ccc(C4(O)CCN(C(=O)O)CC4)cc3)nc(C)n12
InChIInChI=1S/C28H27N5O3/c1-18-5-3-4-6-22(18)32-14-11-23-26(32)29-17-24-25(30-19(2)33(23)24)20-7-9-21(10-8-20)28(36)12-15-31(16-13-28)27(34)35/h3-11,14,17,36H,12-13,15-16H2,1-2H3,(H,34,35)
InChIKeyLVLGZSJFGLLNSQ-UHFFFAOYSA-N
XLogP4.92
TPSA95.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

3-[8-Amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44468332
2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-9-((1R,4R)-4-hydroxy-1,2,3,4-tetrahydro naphthalen-1-yl)-7H-purin-8(9H)-one
CID 56591446
3-Hydroxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
CID 10620542
3-Hydroxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 10766154
1-[4-[(2-Methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-hydroxy-4,4,4-trifluoro-3-phenylbutan-1-one
CID 10789529
1-[4-(8-Amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-phenylethanol
CID 44539387
US10214546, Example 6
CID 121456489
US10214546, Example 7
CID 121456498
US10214546, Example 159
CID 121456519
US10214546, Example 192
CID 121456533
US10214546, Example 201
CID 121456572
US10214546, Example 4
CID 121457295

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid (CID 67377948) is 4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid is Cc1ccccc1-n1ccc2c1ncc1c(-c3ccc(C4(O)CCN(C(=O)O)CC4)cc3)nc(C)n12.
What is the InChIKey of 4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid?
The InChIKey is LVLGZSJFGLLNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-18-5-3-4-6-22(18)32-14-11-23-26(32)29-17-24-25(30-19(2)33(23)24)20-7-9-21(10-8-20)28(36)12-15-31(16-13-28)27(34)35/h3-11,14,17,36H,12-13,15-16H2,1-2H3,(H,34,35).
What are the key properties of 4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid?
4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 481.56 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[4-[12-methyl-5-(2-methylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67377948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).