tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate

C33H39N7O4 — CID 144786441

IUPACtert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc4ncn(C5CC5)c4c(OC4(C5(C)CNC(=O)C5)CC4)n3)cc2C#N)CC1
InChIInChI=1S/C33H39N7O4/c1-31(2,3)44-30(42)39-13-11-38(12-14-39)26-8-5-21(15-22(26)18-34)24-16-25-28(40(20-36-25)23-6-7-23)29(37-24)43-33(9-10-33)32(4)17-27(41)35-19-32/h5,8,15-16,20,23H,6-7,9-14,17,19H2,1-4H3,(H,35,41)
InChIKeyTYVMUBAVOQSFSG-UHFFFAOYSA-N
MW597.72 g/mol
LogP4.80
Rot. Bonds6

About tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 144786441) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate
PubChem CID144786441
Molecular FormulaC33H39N7O4
Molecular Weight597.72 g/mol
Exact Mass597.31
IUPAC Nametert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc4ncn(C5CC5)c4c(OC4(C5(C)CNC(=O)C5)CC4)n3)cc2C#N)CC1
InChIInChI=1S/C33H39N7O4/c1-31(2,3)44-30(42)39-13-11-38(12-14-39)26-8-5-21(15-22(26)18-34)24-16-25-28(40(20-36-25)23-6-7-23)29(37-24)43-33(9-10-33)32(4)17-27(41)35-19-32/h5,8,15-16,20,23H,6-7,9-14,17,19H2,1-4H3,(H,35,41)
InChIKeyTYVMUBAVOQSFSG-UHFFFAOYSA-N
XLogP4.80
TPSA125.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680
4-[1-[6-[4-(4-acetylpiperazin-1-yl)-3-methoxyphenyl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123899629
tert-butyl 6'-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-1'-methyl-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate;tert-butyl 1'-methyl-2'-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azetidine-3,3'-indole]-1-carboxylate
CID 160617813
4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123475365
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate
CID 16740643
tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate
CID 86708640
4-[1-[3-cyclopropyl-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123712243
tert-butyl 4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate;3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67346251
tert-butyl 4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carboxylate
CID 11255100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate (CID 144786441) is tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc4ncn(C5CC5)c4c(OC4(C5(C)CNC(=O)C5)CC4)n3)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is TYVMUBAVOQSFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-31(2,3)44-30(42)39-13-11-38(12-14-39)26-8-5-21(15-22(26)18-34)24-16-25-28(40(20-36-25)23-6-7-23)29(37-24)43-33(9-10-33)32(4)17-27(41)35-19-32/h5,8,15-16,20,23H,6-7,9-14,17,19H2,1-4H3,(H,35,41).
What are the key properties of tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[3-cyclopropyl-4-[1-(3-methyl-5-oxopyrrolidin-3-yl)cyclopropyl]oxyimidazo[4,5-c]pyridin-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 144786441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).