1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C21H31N3O3 — CID 139515915

IUPAC1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(CC2(CNC3CC3)CCN(CC3(C(=O)O)CC3)CC2)cn1
InChIInChI=1S/C21H31N3O3/c1-27-18-5-2-16(13-22-18)12-20(14-23-17-3-4-17)8-10-24(11-9-20)15-21(6-7-21)19(25)26/h2,5,13,17,23H,3-4,6-12,14-15H2,1H3,(H,25,26)
InChIKeyYTOXSWLRWMPUFZ-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.33
Rot. Bonds9

About 1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 139515915) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID139515915
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(CC2(CNC3CC3)CCN(CC3(C(=O)O)CC3)CC2)cn1
InChIInChI=1S/C21H31N3O3/c1-27-18-5-2-16(13-22-18)12-20(14-23-17-3-4-17)8-10-24(11-9-20)15-21(6-7-21)19(25)26/h2,5,13,17,23H,3-4,6-12,14-15H2,1H3,(H,25,26)
InChIKeyYTOXSWLRWMPUFZ-UHFFFAOYSA-N
XLogP2.33
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 139515915) is 1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is COc1ccc(CC2(CNC3CC3)CCN(CC3(C(=O)O)CC3)CC2)cn1.
What is the InChIKey of 1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is YTOXSWLRWMPUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-27-18-5-2-16(13-22-18)12-20(14-23-17-3-4-17)8-10-24(11-9-20)15-21(6-7-21)19(25)26/h2,5,13,17,23H,3-4,6-12,14-15H2,1H3,(H,25,26).
What are the key properties of 1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139515915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).