lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride

C27H30LiNO4 — CID 173126199

IUPAClithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride
SMILESCOc1ccc(C2(c3ccc(OC)cc3)CCCN(Cc3cccc(C(=O)O)c3)C2)cc1.[H-].[Li+]
InChIInChI=1S/C27H29NO4.Li.H/c1-31-24-11-7-22(8-12-24)27(23-9-13-25(32-2)14-10-23)15-4-16-28(19-27)18-20-5-3-6-21(17-20)26(29)30;;/h3,5-14,17H,4,15-16,18-19H2,1-2H3,(H,29,30);;/q;+1;-1
InChIKeyMDFNRYFDHXFKIM-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.10
Rot. Bonds7

About lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride

lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride (PubChem CID 173126199) has the molecular formula C27H30LiNO4 and a molecular weight of 439.48 g/mol. Its IUPAC name is lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride.

Molecular Properties

Compound Namelithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride
PubChem CID173126199
Molecular FormulaC27H30LiNO4
Molecular Weight439.48 g/mol
Exact Mass439.23
IUPAC Namelithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride
SMILESCOc1ccc(C2(c3ccc(OC)cc3)CCCN(Cc3cccc(C(=O)O)c3)C2)cc1.[H-].[Li+]
InChIInChI=1S/C27H29NO4.Li.H/c1-31-24-11-7-22(8-12-24)27(23-9-13-25(32-2)14-10-23)15-4-16-28(19-27)18-20-5-3-6-21(17-20)26(29)30;;/h3,5-14,17H,4,15-16,18-19H2,1-2H3,(H,29,30);;/q;+1;-1
InChIKeyMDFNRYFDHXFKIM-UHFFFAOYSA-N
XLogP2.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 24965922
[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 24964516
[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 24968768
4-[1-benzyl-3-(3-methoxyphenyl)piperidin-3-yl]-N,N-diethylbenzamide
CID 12968707
3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 132777552
(3R)-1-benzyl-3-(4-methoxyphenyl)piperidin-3-ol
CID 92976626
3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 131906181
3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122033905
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
3-[[[1-(4-methoxyphenyl)cyclopropyl]amino]methyl]benzoic acid
CID 122031051

Frequently Asked Questions

What is the IUPAC name of lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride?
The IUPAC name of lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride (CID 173126199) is lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride.
What is the SMILES notation for lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride?
The canonical SMILES for lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride is COc1ccc(C2(c3ccc(OC)cc3)CCCN(Cc3cccc(C(=O)O)c3)C2)cc1.[H-].[Li+].
What is the InChIKey of lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride?
The InChIKey is MDFNRYFDHXFKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4.Li.H/c1-31-24-11-7-22(8-12-24)27(23-9-13-25(32-2)14-10-23)15-4-16-28(19-27)18-20-5-3-6-21(17-20)26(29)30;;/h3,5-14,17H,4,15-16,18-19H2,1-2H3,(H,29,30);;/q;+1;-1.
What are the key properties of lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride?
lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride has a molecular weight of 439.48 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride is sourced from PubChem (CID 173126199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).