tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate

C30H36ClN5O4 — CID 155218974

IUPACtert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc3c(n2)CN(C2CCC(Oc4ccc(C#N)c(Cl)c4)CC2)C3=O)CC1
InChIInChI=1S/C30H36ClN5O4/c1-30(2,3)40-29(38)35-14-12-20(13-15-35)33-27-11-10-24-26(34-27)18-36(28(24)37)21-5-8-22(9-6-21)39-23-7-4-19(17-32)25(31)16-23/h4,7,10-11,16,20-22H,5-6,8-9,12-15,18H2,1-3H3,(H,33,34)
InChIKeyFZYKVMBQOCIEQD-UHFFFAOYSA-N
MW566.10 g/mol
LogP5.76
Rot. Bonds5

About tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 155218974) has the molecular formula C30H36ClN5O4 and a molecular weight of 566.10 g/mol. Its IUPAC name is tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate
PubChem CID155218974
Molecular FormulaC30H36ClN5O4
Molecular Weight566.10 g/mol
Exact Mass565.25
IUPAC Nametert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc3c(n2)CN(C2CCC(Oc4ccc(C#N)c(Cl)c4)CC2)C3=O)CC1
InChIInChI=1S/C30H36ClN5O4/c1-30(2,3)40-29(38)35-14-12-20(13-15-35)33-27-11-10-24-26(34-27)18-36(28(24)37)21-5-8-22(9-6-21)39-23-7-4-19(17-32)25(31)16-23/h4,7,10-11,16,20-22H,5-6,8-9,12-15,18H2,1-3H3,(H,33,34)
InChIKeyFZYKVMBQOCIEQD-UHFFFAOYSA-N
XLogP5.76
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[4-[2-[6-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]ethynyl]cyclohexyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 155219285
tert-butyl 4-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 155218743
tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 134414517
tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 155218820
tert-butyl 3-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]oxyazetidine-1-carboxylate
CID 169195150
tert-butyl 4-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]piperidin-1-yl]piperidine-1-carboxylate
CID 134413861
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162786072
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile
CID 155218723
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate (CID 155218974) is tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc3c(n2)CN(C2CCC(Oc4ccc(C#N)c(Cl)c4)CC2)C3=O)CC1.
What is the InChIKey of tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is FZYKVMBQOCIEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O4/c1-30(2,3)40-29(38)35-14-12-20(13-15-35)33-27-11-10-24-26(34-27)18-36(28(24)37)21-5-8-22(9-6-21)39-23-7-4-19(17-32)25(31)16-23/h4,7,10-11,16,20-22H,5-6,8-9,12-15,18H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 566.10 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155218974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).