1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid

C17H27N3O3 — CID 95075944

IUPAC1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESCc1cn(C)c(CC(=O)NCCN2CCCC[C@H]2C)c1C(=O)O
InChIInChI=1S/C17H27N3O3/c1-12-11-19(3)14(16(12)17(22)23)10-15(21)18-7-9-20-8-5-4-6-13(20)2/h11,13H,4-10H2,1-3H3,(H,18,21)(H,22,23)/t13-/m1/s1
InChIKeyLZMPHJVXUAHGKD-CYBMUJFWSA-N
MW321.42 g/mol
LogP1.56
Rot. Bonds6

About 1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid

1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid (PubChem CID 95075944) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid
PubChem CID95075944
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid
SMILESCc1cn(C)c(CC(=O)NCCN2CCCC[C@H]2C)c1C(=O)O
InChIInChI=1S/C17H27N3O3/c1-12-11-19(3)14(16(12)17(22)23)10-15(21)18-7-9-20-8-5-4-6-13(20)2/h11,13H,4-10H2,1-3H3,(H,18,21)(H,22,23)/t13-/m1/s1
InChIKeyLZMPHJVXUAHGKD-CYBMUJFWSA-N
XLogP1.56
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(3,4,5-trimethylpyrazol-1-yl)acetamide
CID 110226445
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CID 47352688
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 94115247
N-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 85018800
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 92866129
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
2,2-dimethyl-4-[3-(2-methylpiperidin-1-yl)propylamino]-4-oxobutanoic acid
CID 65297461
2-amino-N-[2-(2-methylpiperidin-1-yl)ethyl]-3-phenylpropanamide
CID 119850923
3-[(4-tert-butylphenyl)sulfonylamino]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 55723525
1-(4-methylphenyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]triazole-4-carboxamide
CID 86991612
N-[2-(2-methylpyrrolidin-1-yl)ethyl]acetamide;hydrochloride
CID 130686018
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-methylpyrrolidin-1-yl)ethyl]acetamide
CID 139005200

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid (CID 95075944) is 1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid is Cc1cn(C)c(CC(=O)NCCN2CCCC[C@H]2C)c1C(=O)O.
What is the InChIKey of 1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid?
The InChIKey is LZMPHJVXUAHGKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12-11-19(3)14(16(12)17(22)23)10-15(21)18-7-9-20-8-5-4-6-13(20)2/h11,13H,4-10H2,1-3H3,(H,18,21)(H,22,23)/t13-/m1/s1.
What are the key properties of 1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid?
1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-[2-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-2-oxoethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 95075944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).