(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C18H26N4O3 — CID 72889732

IUPAC(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCN1CCCN(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccncc3)C2)CC1
InChIInChI=1S/C18H26N4O3/c1-20-7-2-8-21(10-9-20)13-17(23)22-11-15(16(12-22)18(24)25)14-3-5-19-6-4-14/h3-6,15-16H,2,7-13H2,1H3,(H,24,25)/t15-,16+/m0/s1
InChIKeyPNUAUWTUPQHECU-JKSUJKDBSA-N
MW346.43 g/mol
LogP0.35
Rot. Bonds4

About (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 72889732) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID72889732
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCN1CCCN(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccncc3)C2)CC1
InChIInChI=1S/C18H26N4O3/c1-20-7-2-8-21(10-9-20)13-17(23)22-11-15(16(12-22)18(24)25)14-3-5-19-6-4-14/h3-6,15-16H,2,7-13H2,1H3,(H,24,25)/t15-,16+/m0/s1
InChIKeyPNUAUWTUPQHECU-JKSUJKDBSA-N
XLogP0.35
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
(3S,4R)-1-(cyclohexylmethylcarbamoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 86283474
1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 138808459
2-(4-methyl-3-phenylpiperazin-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 171387000
(3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 70774229
[(3R,4S)-1-methyl-4-pyridin-4-ylpyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 110203913
(3S,4R)-4-(3-methoxyphenyl)-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70788176
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 78086001
(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70762017
(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 86283661
2-(4-methylpiperazin-1-yl)-1-(4-phenylpiperidin-1-yl)ethanone
CID 141171395

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 72889732) is (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is CN1CCCN(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccncc3)C2)CC1.
What is the InChIKey of (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is PNUAUWTUPQHECU-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-20-7-2-8-21(10-9-20)13-17(23)22-11-15(16(12-22)18(24)25)14-3-5-19-6-4-14/h3-6,15-16H,2,7-13H2,1H3,(H,24,25)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72889732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).