1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone

C27H40N4O2 — CID 150763451

IUPAC1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCCOc1c(-c2cnn(C3CCN(C(C)(C)C)CC3)c2)ccc2c1CC[C@H](C)N2C(C)=O
InChIInChI=1S/C27H40N4O2/c1-7-16-33-26-23(10-11-25-24(26)9-8-19(2)31(25)20(3)32)21-17-28-30(18-21)22-12-14-29(15-13-22)27(4,5)6/h10-11,17-19,22H,7-9,12-16H2,1-6H3/t19-/m0/s1
InChIKeyJYHZBAAVILZKNK-IBGZPJMESA-N
MW452.64 g/mol
LogP5.46
Rot. Bonds5

About 1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 150763451) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID150763451
Molecular FormulaC27H40N4O2
Molecular Weight452.64 g/mol
Exact Mass452.32
IUPAC Name1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCCOc1c(-c2cnn(C3CCN(C(C)(C)C)CC3)c2)ccc2c1CC[C@H](C)N2C(C)=O
InChIInChI=1S/C27H40N4O2/c1-7-16-33-26-23(10-11-25-24(26)9-8-19(2)31(25)20(3)32)21-17-28-30(18-21)22-12-14-29(15-13-22)27(4,5)6/h10-11,17-19,22H,7-9,12-16H2,1-6H3/t19-/m0/s1
InChIKeyJYHZBAAVILZKNK-IBGZPJMESA-N
XLogP5.46
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(2-methylpropoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123614252
[6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118076159
1-[(2S)-5-(cyclohexylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118076338
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(2-pyrrolidin-3-ylethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123537334
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-[5-cyclopentyloxy-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123768060
1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118075883
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(pyrrolidin-3-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123971816
methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluoroethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076120
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(2,2-difluoropropoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075852
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluoro-2-methylpropoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076143

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 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) is 1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is CCCOc1c(-c2cnn(C3CCN(C(C)(C)C)CC3)c2)ccc2c1CC[C@H](C)N2C(C)=O.
What is the InChIKey of 1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is JYHZBAAVILZKNK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H40N4O2/c1-7-16-33-26-23(10-11-25-24(26)9-8-19(2)31(25)20(3)32)21-17-28-30(18-21)22-12-14-29(15-13-22)27(4,5)6/h10-11,17-19,22H,7-9,12-16H2,1-6H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 452.64 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-[1-(1-tert-butylpiperidin-4-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 150763451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).