3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid

C19H27N3O3 — CID 167844457

IUPAC3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccncc1)C(=O)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H27N3O3/c23-18(24)9-13-21(14-15-7-10-20-11-8-15)19(25)22-12-3-5-16-4-1-2-6-17(16)22/h7-8,10-11,16-17H,1-6,9,12-14H2,(H,23,24)/t16-,17-/m0/s1
InChIKeyDNTYQLSKYWEBDB-IRXDYDNUSA-N
MW345.44 g/mol
LogP3.13
Rot. Bonds5

About 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid

3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid (PubChem CID 167844457) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid
PubChem CID167844457
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccncc1)C(=O)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H27N3O3/c23-18(24)9-13-21(14-15-7-10-20-11-8-15)19(25)22-12-3-5-16-4-1-2-6-17(16)22/h7-8,10-11,16-17H,1-6,9,12-14H2,(H,23,24)/t16-,17-/m0/s1
InChIKeyDNTYQLSKYWEBDB-IRXDYDNUSA-N
XLogP3.13
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61449819
3-[carbamoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 96605911
3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323624
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
1-acetyl-N-ethyl-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 146086260
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 102727473
3-[pyridin-4-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329915
N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 115575763
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
N,N-diethyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110871633
2-[1-[methyl(2-pyridin-4-ylethyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61371561
3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid
CID 62230754

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid (CID 167844457) is 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid is O=C(O)CCN(Cc1ccncc1)C(=O)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid?
The InChIKey is DNTYQLSKYWEBDB-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-18(24)9-13-21(14-15-7-10-20-11-8-15)19(25)22-12-3-5-16-4-1-2-6-17(16)22/h7-8,10-11,16-17H,1-6,9,12-14H2,(H,23,24)/t16-,17-/m0/s1.
What are the key properties of 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid?
3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 167844457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).