2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride

C32H34ClNO2 — CID 73295668

IUPAC2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride
SMILESCc1cc(C2CC(CN[C@H](C)c3cccc4ccccc34)Cc3ccccc32)cc(C(=O)O)c1C.Cl
InChIInChI=1S/C32H33NO2.ClH/c1-20-15-26(18-30(21(20)2)32(34)35)31-17-23(16-25-10-5-7-13-29(25)31)19-33-22(3)27-14-8-11-24-9-4-6-12-28(24)27;/h4-15,18,22-23,31,33H,16-17,19H2,1-3H3,(H,34,35);1H/t22-,23?,31?;/m1./s1
InChIKeyWSXSWURHOGOQJF-LNFICLSVSA-N
MW500.08 g/mol
LogP7.62
Rot. Bonds6

About 2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride

2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride (PubChem CID 73295668) has the molecular formula C32H34ClNO2 and a molecular weight of 500.08 g/mol. Its IUPAC name is 2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride
PubChem CID73295668
Molecular FormulaC32H34ClNO2
Molecular Weight500.08 g/mol
Exact Mass499.23
IUPAC Name2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride
SMILESCc1cc(C2CC(CN[C@H](C)c3cccc4ccccc34)Cc3ccccc32)cc(C(=O)O)c1C.Cl
InChIInChI=1S/C32H33NO2.ClH/c1-20-15-26(18-30(21(20)2)32(34)35)31-17-23(16-25-10-5-7-13-29(25)31)19-33-22(3)27-14-8-11-24-9-4-6-12-28(24)27;/h4-15,18,22-23,31,33H,16-17,19H2,1-3H3,(H,34,35);1H/t22-,23?,31?;/m1./s1
InChIKeyWSXSWURHOGOQJF-LNFICLSVSA-N
XLogP7.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.08
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5-[3-[(2S)-2-naphthalen-1-ylpropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid
CID 160821389
2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683852
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
2-fluoro-3-methyl-5-[(2R,4R)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683845
methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate
CID 144582183
3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 71730609
2-fluoro-3-[3-[1-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride
CID 118324851
5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride
CID 73295335
2-[[2-methyl-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoyl]amino]acetic acid;hydrochloride
CID 71730219
4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683713
5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride
CID 73296010
2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677341

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride?
The IUPAC name of 2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride (CID 73295668) is 2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride?
The canonical SMILES for 2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride is Cc1cc(C2CC(CN[C@H](C)c3cccc4ccccc34)Cc3ccccc32)cc(C(=O)O)c1C.Cl.
What is the InChIKey of 2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride?
The InChIKey is WSXSWURHOGOQJF-LNFICLSVSA-N. The full InChI is InChI=1S/C32H33NO2.ClH/c1-20-15-26(18-30(21(20)2)32(34)35)31-17-23(16-25-10-5-7-13-29(25)31)19-33-22(3)27-14-8-11-24-9-4-6-12-28(24)27;/h4-15,18,22-23,31,33H,16-17,19H2,1-3H3,(H,34,35);1H/t22-,23?,31?;/m1./s1.
What are the key properties of 2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride?
2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride has a molecular weight of 500.08 g/mol, XLogP of 7.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 73295668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).