(2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C18H26N4O3 — CID 95151811

IUPAC(2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC[C@@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H26N4O3/c1-11-9-13(16(19)24)12-7-5-6-8-14(12)22(11)10-15(23)20-17(25)21-18(2,3)4/h5-8,11,13H,9-10H2,1-4H3,(H2,19,24)(H2,20,21,23,25)/t11-,13+/m1/s1
InChIKeyRLDIBAKUGAEGTC-YPMHNXCESA-N
MW346.43 g/mol
LogP1.48
Rot. Bonds3

About (2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 95151811) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID95151811
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC[C@@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H26N4O3/c1-11-9-13(16(19)24)12-7-5-6-8-14(12)22(11)10-15(23)20-17(25)21-18(2,3)4/h5-8,11,13H,9-10H2,1-4H3,(H2,19,24)(H2,20,21,23,25)/t11-,13+/m1/s1
InChIKeyRLDIBAKUGAEGTC-YPMHNXCESA-N
XLogP1.48
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 95151811) is (2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of (2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is RLDIBAKUGAEGTC-YPMHNXCESA-N. The full InChI is InChI=1S/C18H26N4O3/c1-11-9-13(16(19)24)12-7-5-6-8-14(12)22(11)10-15(23)20-17(25)21-18(2,3)4/h5-8,11,13H,9-10H2,1-4H3,(H2,19,24)(H2,20,21,23,25)/t11-,13+/m1/s1.
What are the key properties of (2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 95151811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).