4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid

C28H40N4O4 — CID 118305996

IUPAC4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid
SMILESCCCOc1c(-c2cnn(C3CCN(C(=O)O)CC3C(C)(C)C)c2)ccc2c1CCC(C)N2C(C)=O
InChIInChI=1S/C28H40N4O4/c1-7-14-36-26-21(10-11-24-22(26)9-8-18(2)32(24)19(3)33)20-15-29-31(16-20)25-12-13-30(27(34)35)17-23(25)28(4,5)6/h10-11,15-16,18,23,25H,7-9,12-14,17H2,1-6H3,(H,34,35)
InChIKeyRPZUYZKFHXXFLB-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.61
Rot. Bonds5

About 4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid

4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid (PubChem CID 118305996) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is 4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid
PubChem CID118305996
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC Name4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid
SMILESCCCOc1c(-c2cnn(C3CCN(C(=O)O)CC3C(C)(C)C)c2)ccc2c1CCC(C)N2C(C)=O
InChIInChI=1S/C28H40N4O4/c1-7-14-36-26-21(10-11-24-22(26)9-8-18(2)32(24)19(3)33)20-15-29-31(16-20)25-12-13-30(27(34)35)17-23(25)28(4,5)6/h10-11,15-16,18,23,25H,7-9,12-14,17H2,1-6H3,(H,34,35)
InChIKeyRPZUYZKFHXXFLB-UHFFFAOYSA-N
XLogP5.61
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 150763451
[6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118076159
4-[(2S)-1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl]piperidine-1-carboxylic acid
CID 118076382
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(2-methylpropoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123614252
2-[[1-acetyl-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-5-yl]oxy]-1-morpholin-4-ylethanone
CID 118075906
1-[(2S)-5-(cyclohexylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118076338
1-[(2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,6-dihydro-2H-pyridin-4-yl]-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118086296
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(2-pyrrolidin-3-ylethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123537334
N-[4-[(2S)-1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl]phenyl]-N-methylmethanesulfonamide
CID 118075564
(2S)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methyl-5-[2-[methyl(methylsulfonyl)amino]ethoxy]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306161
1-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)piperidin-1-yl]ethanone
CID 118306000
1-[5-cyclopentyloxy-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123768060

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid (CID 118305996) is 4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid is CCCOc1c(-c2cnn(C3CCN(C(=O)O)CC3C(C)(C)C)c2)ccc2c1CCC(C)N2C(C)=O.
What is the InChIKey of 4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is RPZUYZKFHXXFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-7-14-36-26-21(10-11-24-22(26)9-8-18(2)32(24)19(3)33)20-15-29-31(16-20)25-12-13-30(27(34)35)17-23(25)28(4,5)6/h10-11,15-16,18,23,25H,7-9,12-14,17H2,1-6H3,(H,34,35).
What are the key properties of 4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid?
4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 496.65 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-acetyl-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-6-yl)pyrazol-1-yl]-3-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 118305996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).