(3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid

C22H31N3O3 — CID 97110078

IUPAC(3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)N3CCC[C@](CC4CC4)(C(=O)O)C3)cc2)CC1
InChIInChI=1S/C22H31N3O3/c1-23-11-13-24(14-12-23)19-7-5-18(6-8-19)20(26)25-10-2-9-22(16-25,21(27)28)15-17-3-4-17/h5-8,17H,2-4,9-16H2,1H3,(H,27,28)/t22-/m1/s1
InChIKeyQAYWLVNTDQYAIB-JOCHJYFZSA-N
MW385.51 g/mol
LogP2.55
Rot. Bonds5

About (3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid

(3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 97110078) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
PubChem CID97110078
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)N3CCC[C@](CC4CC4)(C(=O)O)C3)cc2)CC1
InChIInChI=1S/C22H31N3O3/c1-23-11-13-24(14-12-23)19-7-5-18(6-8-19)20(26)25-10-2-9-22(16-25,21(27)28)15-17-3-4-17/h5-8,17H,2-4,9-16H2,1H3,(H,27,28)/t22-/m1/s1
InChIKeyQAYWLVNTDQYAIB-JOCHJYFZSA-N
XLogP2.55
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97147798
(3R)-3-(cyclopropylmethyl)-1-(4-imidazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 97118475
(3R)-3-(cyclopropylmethyl)-1-(5-methylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 97146289
(3S)-3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid
CID 97130223
3-(cyclopropylmethyl)-1-pyridin-4-ylpiperidine-3-carboxylic acid;hydrochloride
CID 154899041
(3S)-3-(cyclopropylmethyl)-1-(3-methylbut-2-enoyl)piperidine-3-carboxylic acid
CID 97117704
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440
[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 97139381
(3S)-3-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97159085
3-ethyl-1-(3-morpholin-4-ylbenzoyl)piperidine-3-carboxylic acid
CID 72939313
3-(cyclobutylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 79422859
(3R)-1-[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
CID 97119960

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid (CID 97110078) is (3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid is CN1CCN(c2ccc(C(=O)N3CCC[C@](CC4CC4)(C(=O)O)C3)cc2)CC1.
What is the InChIKey of (3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is QAYWLVNTDQYAIB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-23-11-13-24(14-12-23)19-7-5-18(6-8-19)20(26)25-10-2-9-22(16-25,21(27)28)15-17-3-4-17/h5-8,17H,2-4,9-16H2,1H3,(H,27,28)/t22-/m1/s1.
What are the key properties of (3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
(3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 385.51 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97110078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).