1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H41N3O7 — CID 171672274

IUPAC1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN1CCC(CN(C)CC2CCCN(Cc3ccccc3)C2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H33N3.C6H8O7/c1-21-12-10-20(13-21)15-22(2)14-19-9-6-11-23(17-19)16-18-7-4-3-5-8-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,7-8,19-20H,6,9-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFPLQFRBMAZEESM-UHFFFAOYSA-N
MW507.63 g/mol
LogP1.53
Rot. Bonds11

About 1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171672274) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171672274
Molecular FormulaC26H41N3O7
Molecular Weight507.63 g/mol
Exact Mass507.29
IUPAC Name1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN1CCC(CN(C)CC2CCCN(Cc3ccccc3)C2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H33N3.C6H8O7/c1-21-12-10-20(13-21)15-22(2)14-19-9-6-11-23(17-19)16-18-7-4-3-5-8-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,7-8,19-20H,6,9-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFPLQFRBMAZEESM-UHFFFAOYSA-N
XLogP1.53
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]methanamine
CID 51598828
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid
CID 174346331
2-[[(3R)-1-benzylpiperidin-3-yl]methyl-propan-2-ylamino]acetic acid
CID 96552793
N-methyl-N-(1-methylpiperidin-4-yl)-3-[(3R)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanamide
CID 26326645
N-[(1-benzylpyrrolidin-3-yl)methyl]-2-cyclopentyl-2-hydroxy-N-methyl-2-phenylacetamide
CID 11697139
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120982772
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide
CID 96553005
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]acetic acid
CID 65059942
2-amino-N-[(1-benzylpiperidin-3-yl)methyl]-N-propan-2-ylacetamide
CID 66565227
2-[methyl-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]acetic acid
CID 97268510

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171672274) is 1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is CN1CCC(CN(C)CC2CCCN(Cc3ccccc3)C2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FPLQFRBMAZEESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3.C6H8O7/c1-21-12-10-20(13-21)15-22(2)14-19-9-6-11-23(17-19)16-18-7-4-3-5-8-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,7-8,19-20H,6,9-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 507.63 g/mol, XLogP of 1.53, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171672274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).