(3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide

C23H32N6O3 — CID 92620279

IUPAC(3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)N(C)C)[C@@H](c2ccc(CN(C)C(=O)Cn3nc(C)nc3C)cc2)C1
InChIInChI=1S/C23H32N6O3/c1-15-24-16(2)29(25-15)14-22(31)27(6)11-18-7-9-19(10-8-18)20-12-28(17(3)30)13-21(20)23(32)26(4)5/h7-10,20-21H,11-14H2,1-6H3/t20-,21+/m1/s1
InChIKeyNYMUWSVGYSYSAZ-RTWAWAEBSA-N
MW440.55 g/mol
LogP1.20
Rot. Bonds6

About (3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide

(3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide (PubChem CID 92620279) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is (3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
PubChem CID92620279
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name(3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)N(C)C)[C@@H](c2ccc(CN(C)C(=O)Cn3nc(C)nc3C)cc2)C1
InChIInChI=1S/C23H32N6O3/c1-15-24-16(2)29(25-15)14-22(31)27(6)11-18-7-9-19(10-8-18)20-12-28(17(3)30)13-21(20)23(32)26(4)5/h7-10,20-21H,11-14H2,1-6H3/t20-,21+/m1/s1
InChIKeyNYMUWSVGYSYSAZ-RTWAWAEBSA-N
XLogP1.20
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 66509976
(3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide
CID 92620250
(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide
CID 92620463
ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate
CID 54057222
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)acetamide
CID 26279225
(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 110082220
1-acetyl-N-benzyl-4-(2-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42829675
(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide
CID 110092788
(3R,4S)-1-acetyl-4-[4-[(dimethylamino)methyl]phenyl]-N-[3-(4-fluorophenyl)propyl]pyrrolidine-3-carboxamide
CID 92620460
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)acetamide
CID 56528756
1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826287
2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 95287104

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide (CID 92620279) is (3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide is CC(=O)N1C[C@H](C(=O)N(C)C)[C@@H](c2ccc(CN(C)C(=O)Cn3nc(C)nc3C)cc2)C1.
What is the InChIKey of (3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The InChIKey is NYMUWSVGYSYSAZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-15-24-16(2)29(25-15)14-22(31)27(6)11-18-7-9-19(10-8-18)20-12-28(17(3)30)13-21(20)23(32)26(4)5/h7-10,20-21H,11-14H2,1-6H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide?
(3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-acetyl-4-[4-[[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-methylamino]methyl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 92620279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).