4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide

C27H30N4O3 — CID 138584286

IUPAC4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide
SMILESCC(=O)N1c2ccc(-c3cn[nH]c3C3CC3)c(Oc3ccc(C(=O)N(C)C)cc3)c2CC[C@@H]1C
InChIInChI=1S/C27H30N4O3/c1-16-5-12-22-24(31(16)17(2)32)14-13-21(23-15-28-29-25(23)18-6-7-18)26(22)34-20-10-8-19(9-11-20)27(33)30(3)4/h8-11,13-16,18H,5-7,12H2,1-4H3,(H,28,29)/t16-/m0/s1
InChIKeyKYDWOICSEXTPOA-INIZCTEOSA-N
MW458.56 g/mol
LogP5.14
Rot. Bonds5

About 4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide

4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide (PubChem CID 138584286) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide
PubChem CID138584286
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide
SMILESCC(=O)N1c2ccc(-c3cn[nH]c3C3CC3)c(Oc3ccc(C(=O)N(C)C)cc3)c2CC[C@@H]1C
InChIInChI=1S/C27H30N4O3/c1-16-5-12-22-24(31(16)17(2)32)14-13-21(23-15-28-29-25(23)18-6-7-18)26(22)34-20-10-8-19(9-11-20)27(33)30(3)4/h8-11,13-16,18H,5-7,12H2,1-4H3,(H,28,29)/t16-/m0/s1
InChIKeyKYDWOICSEXTPOA-INIZCTEOSA-N
XLogP5.14
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide (CID 138584286) is 4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide is CC(=O)N1c2ccc(-c3cn[nH]c3C3CC3)c(Oc3ccc(C(=O)N(C)C)cc3)c2CC[C@@H]1C.
What is the InChIKey of 4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide?
The InChIKey is KYDWOICSEXTPOA-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-16-5-12-22-24(31(16)17(2)32)14-13-21(23-15-28-29-25(23)18-6-7-18)26(22)34-20-10-8-19(9-11-20)27(33)30(3)4/h8-11,13-16,18H,5-7,12H2,1-4H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide?
4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-acetyl-6-(5-cyclopropyl-1H-pyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 138584286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).