[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate

C23H26N2O3 — CID 90428729

IUPAC[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](Nc2ccccc2)c2ccccc2N(C(C)=O)[C@H]1C1CC1
InChIInChI=1S/C23H26N2O3/c1-15(26)25-21-11-7-6-10-19(21)22(24-18-8-4-3-5-9-18)20(14-28-16(2)27)23(25)17-12-13-17/h3-11,17,20,22-24H,12-14H2,1-2H3/t20-,22+,23+/m1/s1
InChIKeyACMXKGHMJUFZMS-PUHATCMVSA-N
MW378.47 g/mol
LogP4.16
Rot. Bonds5

About [(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate

[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate (PubChem CID 90428729) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate
PubChem CID90428729
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](Nc2ccccc2)c2ccccc2N(C(C)=O)[C@H]1C1CC1
InChIInChI=1S/C23H26N2O3/c1-15(26)25-21-11-7-6-10-19(21)22(24-18-8-4-3-5-9-18)20(14-28-16(2)27)23(25)17-12-13-17/h3-11,17,20,22-24H,12-14H2,1-2H3/t20-,22+,23+/m1/s1
InChIKeyACMXKGHMJUFZMS-PUHATCMVSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate (CID 90428729) is [(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](Nc2ccccc2)c2ccccc2N(C(C)=O)[C@H]1C1CC1.
What is the InChIKey of [(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate?
The InChIKey is ACMXKGHMJUFZMS-PUHATCMVSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15(26)25-21-11-7-6-10-19(21)22(24-18-8-4-3-5-9-18)20(14-28-16(2)27)23(25)17-12-13-17/h3-11,17,20,22-24H,12-14H2,1-2H3/t20-,22+,23+/m1/s1.
What are the key properties of [(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate?
[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate has a molecular weight of 378.47 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3,4-dihydro-2H-quinolin-3-yl]methyl acetate is sourced from PubChem (CID 90428729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).