4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid

C29H25ClN2O4 — CID 69466622

IUPAC4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@H]1c2ccccc2N[C@@H](C)C1C(=O)c1ccc(C#CCC(=O)O)cc1
InChIInChI=1S/C29H25ClN2O4/c1-18-27(29(36)21-12-10-20(11-13-21)6-5-9-26(34)35)28(24-7-3-4-8-25(24)31-18)32(19(2)33)23-16-14-22(30)15-17-23/h3-4,7-8,10-18,27-28,31H,9H2,1-2H3,(H,34,35)/t18-,27?,28-/m0/s1
InChIKeyUHQNIKHMZXRFFE-MTLIQLIFSA-N
MW500.98 g/mol
LogP5.57
Rot. Bonds5

About 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid

4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid (PubChem CID 69466622) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid.

Molecular Properties

Compound Name4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid
PubChem CID69466622
Molecular FormulaC29H25ClN2O4
Molecular Weight500.98 g/mol
Exact Mass500.15
IUPAC Name4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@H]1c2ccccc2N[C@@H](C)C1C(=O)c1ccc(C#CCC(=O)O)cc1
InChIInChI=1S/C29H25ClN2O4/c1-18-27(29(36)21-12-10-20(11-13-21)6-5-9-26(34)35)28(24-7-3-4-8-25(24)31-18)32(19(2)33)23-16-14-22(30)15-17-23/h3-4,7-8,10-18,27-28,31H,9H2,1-2H3,(H,34,35)/t18-,27?,28-/m0/s1
InChIKeyUHQNIKHMZXRFFE-MTLIQLIFSA-N
XLogP5.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid?
The IUPAC name of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid (CID 69466622) is 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid.
What is the SMILES notation for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid?
The canonical SMILES for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid is CC(=O)N(c1ccc(Cl)cc1)[C@H]1c2ccccc2N[C@@H](C)C1C(=O)c1ccc(C#CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid?
The InChIKey is UHQNIKHMZXRFFE-MTLIQLIFSA-N. The full InChI is InChI=1S/C29H25ClN2O4/c1-18-27(29(36)21-12-10-20(11-13-21)6-5-9-26(34)35)28(24-7-3-4-8-25(24)31-18)32(19(2)33)23-16-14-22(30)15-17-23/h3-4,7-8,10-18,27-28,31H,9H2,1-2H3,(H,34,35)/t18-,27?,28-/m0/s1.
What are the key properties of 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid?
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid has a molecular weight of 500.98 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenyl]but-3-ynoic acid is sourced from PubChem (CID 69466622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).