4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

C20H32N4O3 — CID 154769445

IUPAC4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cncn1C)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H32N4O3/c1-22-10-4-5-16(18(22)17-11-21-13-24(17)3)12-23(2)19(25)14-6-8-15(9-7-14)20(26)27/h11,13-16,18H,4-10,12H2,1-3H3,(H,26,27)/t14?,15?,16-,18+/m0/s1
InChIKeyDJJUTQWJQAWDCU-UNGSAITNSA-N
MW376.50 g/mol
LogP2.15
Rot. Bonds5

About 4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 154769445) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID154769445
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cncn1C)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H32N4O3/c1-22-10-4-5-16(18(22)17-11-21-13-24(17)3)12-23(2)19(25)14-6-8-15(9-7-14)20(26)27/h11,13-16,18H,4-10,12H2,1-3H3,(H,26,27)/t14?,15?,16-,18+/m0/s1
InChIKeyDJJUTQWJQAWDCU-UNGSAITNSA-N
XLogP2.15
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 154769445) is 4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is CN(C[C@@H]1CCCN(C)[C@H]1c1cncn1C)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DJJUTQWJQAWDCU-UNGSAITNSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-22-10-4-5-16(18(22)17-11-21-13-24(17)3)12-23(2)19(25)14-6-8-15(9-7-14)20(26)27/h11,13-16,18H,4-10,12H2,1-3H3,(H,26,27)/t14?,15?,16-,18+/m0/s1.
What are the key properties of 4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 376.50 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154769445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).