(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid

C21H25N3O3 — CID 144701745

IUPAC(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCCC1[C@H](C)[C@@H](Nc2cccc(C)n2)c2cc(C(=O)O)ccc2N1C(C)=O
InChIInChI=1S/C21H25N3O3/c1-5-17-13(3)20(23-19-8-6-7-12(2)22-19)16-11-15(21(26)27)9-10-18(16)24(17)14(4)25/h6-11,13,17,20H,5H2,1-4H3,(H,22,23)(H,26,27)/t13-,17?,20+/m0/s1
InChIKeyQLPRNOKQLQBSMA-DOPOYZHKSA-N
MW367.45 g/mol
LogP4.02
Rot. Bonds4

About (3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid

(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 144701745) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID144701745
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCCC1[C@H](C)[C@@H](Nc2cccc(C)n2)c2cc(C(=O)O)ccc2N1C(C)=O
InChIInChI=1S/C21H25N3O3/c1-5-17-13(3)20(23-19-8-6-7-12(2)22-19)16-11-15(21(26)27)9-10-18(16)24(17)14(4)25/h6-11,13,17,20H,5H2,1-4H3,(H,22,23)(H,26,27)/t13-,17?,20+/m0/s1
InChIKeyQLPRNOKQLQBSMA-DOPOYZHKSA-N
XLogP4.02
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of (3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 144701745) is (3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for (3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid is CCC1[C@H](C)[C@@H](Nc2cccc(C)n2)c2cc(C(=O)O)ccc2N1C(C)=O.
What is the InChIKey of (3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is QLPRNOKQLQBSMA-DOPOYZHKSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-5-17-13(3)20(23-19-8-6-7-12(2)22-19)16-11-15(21(26)27)9-10-18(16)24(17)14(4)25/h6-11,13,17,20H,5H2,1-4H3,(H,22,23)(H,26,27)/t13-,17?,20+/m0/s1.
What are the key properties of (3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid?
(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 144701745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).