3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride

C27H33Cl2NO3 — CID 159774736

IUPAC3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride
SMILESC[C@@H](CCCC1CN(Cc2cccc(C(=O)O)c2)CCO1)c1cccc2ccccc12.Cl.Cl
InChIInChI=1S/C27H31NO3.2ClH/c1-20(25-14-6-10-22-9-2-3-13-26(22)25)7-4-12-24-19-28(15-16-31-24)18-21-8-5-11-23(17-21)27(29)30;;/h2-3,5-6,8-11,13-14,17,20,24H,4,7,12,15-16,18-19H2,1H3,(H,29,30);2*1H/t20-,24?;;/m0../s1
InChIKeyNLQSKFVEBPJMIM-HGCMTXIOSA-N
MW490.47 g/mol
LogP6.56
Rot. Bonds8

About 3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride

3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride (PubChem CID 159774736) has the molecular formula C27H33Cl2NO3 and a molecular weight of 490.47 g/mol. Its IUPAC name is 3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride
PubChem CID159774736
Molecular FormulaC27H33Cl2NO3
Molecular Weight490.47 g/mol
Exact Mass489.18
IUPAC Name3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride
SMILESC[C@@H](CCCC1CN(Cc2cccc(C(=O)O)c2)CCO1)c1cccc2ccccc12.Cl.Cl
InChIInChI=1S/C27H31NO3.2ClH/c1-20(25-14-6-10-22-9-2-3-13-26(22)25)7-4-12-24-19-28(15-16-31-24)18-21-8-5-11-23(17-21)27(29)30;;/h2-3,5-6,8-11,13-14,17,20,24H,4,7,12,15-16,18-19H2,1H3,(H,29,30);2*1H/t20-,24?;;/m0../s1
InChIKeyNLQSKFVEBPJMIM-HGCMTXIOSA-N
XLogP6.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride?
The IUPAC name of 3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride (CID 159774736) is 3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride?
The canonical SMILES for 3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride is C[C@@H](CCCC1CN(Cc2cccc(C(=O)O)c2)CCO1)c1cccc2ccccc12.Cl.Cl.
What is the InChIKey of 3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride?
The InChIKey is NLQSKFVEBPJMIM-HGCMTXIOSA-N. The full InChI is InChI=1S/C27H31NO3.2ClH/c1-20(25-14-6-10-22-9-2-3-13-26(22)25)7-4-12-24-19-28(15-16-31-24)18-21-8-5-11-23(17-21)27(29)30;;/h2-3,5-6,8-11,13-14,17,20,24H,4,7,12,15-16,18-19H2,1H3,(H,29,30);2*1H/t20-,24?;;/m0../s1.
What are the key properties of 3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride?
3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride has a molecular weight of 490.47 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 159774736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).