4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid

C29H27NO2 — CID 158999167

IUPAC4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid
SMILES[3H]C1CNCCC1([3H])c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C29H27NO2/c1-19-2-4-21(5-3-19)24-10-11-27-25(16-24)17-26(29(31)32)18-28(27)23-8-6-20(7-9-23)22-12-14-30-15-13-22/h2-11,16-18,22,30H,12-15H2,1H3,(H,31,32)/i12T,22T
InChIKeyWMVLDRLOSRPWDJ-IPZUSZQCSA-N
MW425.56 g/mol
LogP6.65
Rot. Bonds4

About 4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid

4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid (PubChem CID 158999167) has the molecular formula C29H27NO2 and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid
PubChem CID158999167
Molecular FormulaC29H27NO2
Molecular Weight425.56 g/mol
Exact Mass425.22
IUPAC Name4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid
SMILES[3H]C1CNCCC1([3H])c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C29H27NO2/c1-19-2-4-21(5-3-19)24-10-11-27-25(16-24)17-26(29(31)32)18-28(27)23-8-6-20(7-9-23)22-12-14-30-15-13-22/h2-11,16-18,22,30H,12-15H2,1H3,(H,31,32)/i12T,22T
InChIKeyWMVLDRLOSRPWDJ-IPZUSZQCSA-N
XLogP6.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-((Piperindin-4-yl)-phenyl)-(7-(4-(trifluoromethyl)-phenyl)-2-naphthoic acid
CID 42611190
(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-isobutylbiphenyl-4-carboxylic acid
CID 10002049
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
CID 10550213
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11224220
4-((7S)-7-{[(2R)-2-Hydroxy-2-(4-methylphenyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)benzoic Acid
CID 24950562
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 60150844
LY382884
CID 656723
4-[4-(4-Hydroxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 42630685
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[3-(dimethylamino)propylamino]methyl]-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 71596719
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 71596750
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[[2-(1-piperidyl)ethylamino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 71596782
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-piperazin-1-ylethylamino)methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 71596818

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid (CID 158999167) is 4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid is [3H]C1CNCCC1([3H])c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C)cc4)ccc23)cc1.
What is the InChIKey of 4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid?
The InChIKey is WMVLDRLOSRPWDJ-IPZUSZQCSA-N. The full InChI is InChI=1S/C29H27NO2/c1-19-2-4-21(5-3-19)24-10-11-27-25(16-24)17-26(29(31)32)18-28(27)23-8-6-20(7-9-23)22-12-14-30-15-13-22/h2-11,16-18,22,30H,12-15H2,1H3,(H,31,32)/i12T,22T.
What are the key properties of 4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid?
4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid has a molecular weight of 425.56 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-ditritiopiperidin-4-yl)phenyl]-7-(4-methylphenyl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 158999167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).