2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide

C24H29N5O2 — CID 124987221

IUPAC2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide
SMILESCc1nc2c(C)cccc2cc1C(=O)N1CCC[C@H](CC(=O)NCCn2ccnc2)C1
InChIInChI=1S/C24H29N5O2/c1-17-5-3-7-20-14-21(18(2)27-23(17)20)24(31)29-10-4-6-19(15-29)13-22(30)26-9-12-28-11-8-25-16-28/h3,5,7-8,11,14,16,19H,4,6,9-10,12-13,15H2,1-2H3,(H,26,30)/t19-/m1/s1
InChIKeyOECDUPFQEUECGQ-LJQANCHMSA-N
MW419.53 g/mol
LogP3.11
Rot. Bonds6

About 2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide

2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide (PubChem CID 124987221) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide
PubChem CID124987221
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide
SMILESCc1nc2c(C)cccc2cc1C(=O)N1CCC[C@H](CC(=O)NCCn2ccnc2)C1
InChIInChI=1S/C24H29N5O2/c1-17-5-3-7-20-14-21(18(2)27-23(17)20)24(31)29-10-4-6-19(15-29)13-22(30)26-9-12-28-11-8-25-16-28/h3,5,7-8,11,14,16,19H,4,6,9-10,12-13,15H2,1-2H3,(H,26,30)/t19-/m1/s1
InChIKeyOECDUPFQEUECGQ-LJQANCHMSA-N
XLogP3.11
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide?
The IUPAC name of 2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide (CID 124987221) is 2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide?
The canonical SMILES for 2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide is Cc1nc2c(C)cccc2cc1C(=O)N1CCC[C@H](CC(=O)NCCn2ccnc2)C1.
What is the InChIKey of 2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide?
The InChIKey is OECDUPFQEUECGQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-17-5-3-7-20-14-21(18(2)27-23(17)20)24(31)29-10-4-6-19(15-29)13-22(30)26-9-12-28-11-8-25-16-28/h3,5,7-8,11,14,16,19H,4,6,9-10,12-13,15H2,1-2H3,(H,26,30)/t19-/m1/s1.
What are the key properties of 2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide?
2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide has a molecular weight of 419.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2,8-dimethylquinoline-3-carbonyl)piperidin-3-yl]-N-(2-imidazol-1-ylethyl)acetamide is sourced from PubChem (CID 124987221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).