[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone

C31H43N5O2 — CID 156635156

IUPAC[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CCN(C5CCNCC5)CC4)c3)c2OC2CCC2)N1C(=O)C1CC1
InChIInChI=1S/C31H43N5O2/c1-21-5-8-28-29(36(21)31(37)22-6-7-22)10-9-27(30(28)38-26-3-2-4-26)23-19-33-35(20-23)25-13-17-34(18-14-25)24-11-15-32-16-12-24/h9-10,19-22,24-26,32H,2-8,11-18H2,1H3/t21-/m0/s1
InChIKeyOFJLADZJAGXTBT-NRFANRHFSA-N
MW517.72 g/mol
LogP4.95
Rot. Bonds6

About [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone

[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone (PubChem CID 156635156) has the molecular formula C31H43N5O2 and a molecular weight of 517.72 g/mol. Its IUPAC name is [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
PubChem CID156635156
Molecular FormulaC31H43N5O2
Molecular Weight517.72 g/mol
Exact Mass517.34
IUPAC Name[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CCN(C5CCNCC5)CC4)c3)c2OC2CCC2)N1C(=O)C1CC1
InChIInChI=1S/C31H43N5O2/c1-21-5-8-28-29(36(21)31(37)22-6-7-22)10-9-27(30(28)38-26-3-2-4-26)23-19-33-35(20-23)25-13-17-34(18-14-25)24-11-15-32-16-12-24/h9-10,19-22,24-26,32H,2-8,11-18H2,1H3/t21-/m0/s1
InChIKeyOFJLADZJAGXTBT-NRFANRHFSA-N
XLogP4.95
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

[(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635145
cyclopropyl-[5-(3,5-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 118306163
[(2S)-5-cyclobutyloxy-2-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118075626
1-[5-cyclopentyloxy-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123768060
cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 118075769
2-[[1-(cyclopropanecarbonyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]pyridine-3-carbonitrile
CID 123522593
methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155317550
(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076348
(2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075536
5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 144846375
[6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118076159

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone (CID 156635156) is [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone is C[C@H]1CCc2c(ccc(-c3cnn(C4CCN(C5CCNCC5)CC4)c3)c2OC2CCC2)N1C(=O)C1CC1.
What is the InChIKey of [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?
The InChIKey is OFJLADZJAGXTBT-NRFANRHFSA-N. The full InChI is InChI=1S/C31H43N5O2/c1-21-5-8-28-29(36(21)31(37)22-6-7-22)10-9-27(30(28)38-26-3-2-4-26)23-19-33-35(20-23)25-13-17-34(18-14-25)24-11-15-32-16-12-24/h9-10,19-22,24-26,32H,2-8,11-18H2,1H3/t21-/m0/s1.
What are the key properties of [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?
[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone has a molecular weight of 517.72 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 156635156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).