tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate

C22H23N5O2 — CID 175752801

IUPACtert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate
SMILESCc1nn(CC(=O)OC(C)(C)C)c2c1CN(c1ccc(C#N)c3ncccc13)C2
InChIInChI=1S/C22H23N5O2/c1-14-17-11-26(12-19(17)27(25-14)13-20(28)29-22(2,3)4)18-8-7-15(10-23)21-16(18)6-5-9-24-21/h5-9H,11-13H2,1-4H3
InChIKeyBCJAAFQIDIOXJZ-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate

tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate (PubChem CID 175752801) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate
PubChem CID175752801
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Nametert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate
SMILESCc1nn(CC(=O)OC(C)(C)C)c2c1CN(c1ccc(C#N)c3ncccc13)C2
InChIInChI=1S/C22H23N5O2/c1-14-17-11-26(12-19(17)27(25-14)13-20(28)29-22(2,3)4)18-8-7-15(10-23)21-16(18)6-5-9-24-21/h5-9H,11-13H2,1-4H3
InChIKeyBCJAAFQIDIOXJZ-UHFFFAOYSA-N
XLogP3.47
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate with MolForge

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Related Compounds

5-[1-[(6-chloro-4-methyl-3-pyridinyl)methyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]quinoline-8-carbonitrile
CID 175247007
ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 165124400
tert-butyl N-[[1-[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]azetidin-3-yl]methyl]carbamate
CID 167055427
5-[(2R,6R)-2-methyl-6-propanoylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006562
5-(3-formylpyrrolidin-1-yl)quinoline-8-carbonitrile
CID 146440660
N-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-2,2-dimethylpropanamide
CID 118007348
tert-butyl (3R,4R)-3-[[(4R,10bS)-2-(8-cyanoquinolin-5-yl)-4,9-dimethyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-8-yl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 146271487
tert-butyl (3S,4R)-3-[[(2R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 149064933
tert-butyl (3R,4S)-3-[[2-[4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]acetyl]amino]-4-fluoropiperidine-1-carboxylate
CID 147897164
tert-butyl 7-[[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155206131
1-(8-cyanoquinolin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 129266493
5-[(2R,6R)-2-(1-hydroxypropyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate (CID 175752801) is tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate is Cc1nn(CC(=O)OC(C)(C)C)c2c1CN(c1ccc(C#N)c3ncccc13)C2.
What is the InChIKey of tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate?
The InChIKey is BCJAAFQIDIOXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-14-17-11-26(12-19(17)27(25-14)13-20(28)29-22(2,3)4)18-8-7-15(10-23)21-16(18)6-5-9-24-21/h5-9H,11-13H2,1-4H3.
What are the key properties of tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate?
tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate has a molecular weight of 389.46 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(8-cyanoquinolin-5-yl)-3-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetate is sourced from PubChem (CID 175752801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).