1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid

C16H26N4O2 — CID 77085342

IUPAC1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid
SMILESCn1cncc1CN1CCC(N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C16H26N4O2/c1-18-12-17-10-15(18)11-19-6-4-14(5-7-19)20-8-2-13(3-9-20)16(21)22/h10,12-14H,2-9,11H2,1H3,(H,21,22)
InChIKeyJIQZBQNWOPYCBY-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.18
Rot. Bonds4

About 1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid

1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 77085342) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid
PubChem CID77085342
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid
SMILESCn1cncc1CN1CCC(N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C16H26N4O2/c1-18-12-17-10-15(18)11-19-6-4-14(5-7-19)20-8-2-13(3-9-20)16(21)22/h10,12-14H,2-9,11H2,1H3,(H,21,22)
InChIKeyJIQZBQNWOPYCBY-UHFFFAOYSA-N
XLogP1.18
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid (CID 77085342) is 1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid is Cn1cncc1CN1CCC(N2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is JIQZBQNWOPYCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-18-12-17-10-15(18)11-19-6-4-14(5-7-19)20-8-2-13(3-9-20)16(21)22/h10,12-14H,2-9,11H2,1H3,(H,21,22).
What are the key properties of 1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid?
1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 77085342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).