tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate

C34H37N7O3 — CID 134504949

IUPACtert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)ccc2C(=O)N2CCNCC2)CC1
InChIInChI=1S/C34H37N7O3/c1-34(2,3)44-33(43)40-18-16-38(17-19-40)29-20-26(8-10-28(29)32(42)39-14-12-36-13-15-39)27-9-11-31-37-22-30(41(31)23-27)25-6-4-24(21-35)5-7-25/h4-11,20,22-23,36H,12-19H2,1-3H3
InChIKeyVVOPSCQRCATWPC-UHFFFAOYSA-N
MW591.72 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate (PubChem CID 134504949) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate
PubChem CID134504949
Molecular FormulaC34H37N7O3
Molecular Weight591.72 g/mol
Exact Mass591.30
IUPAC Nametert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)ccc2C(=O)N2CCNCC2)CC1
InChIInChI=1S/C34H37N7O3/c1-34(2,3)44-33(43)40-18-16-38(17-19-40)29-20-26(8-10-28(29)32(42)39-14-12-36-13-15-39)27-9-11-31-37-22-30(41(31)23-27)25-6-4-24(21-35)5-7-25/h4-11,20,22-23,36H,12-19H2,1-3H3
InChIKeyVVOPSCQRCATWPC-UHFFFAOYSA-N
XLogP4.64
TPSA106.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.72
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-[3-(hydroxymethyl)-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;4-[6-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile
CID 159247445
tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 90178644
tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 90178561
tert-butyl 4-[5-[3-cyano-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate;7-(1-methylpyrazol-4-yl)-5-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyridine-3-carbonitrile
CID 167561978
tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
CID 66818611
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 170316305
N-[1-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]methanesulfinamide
CID 130331388
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
piperazin-1-yl-[4-(3-quinolin-3-ylimidazo[1,2-a]pyridin-6-yl)phenyl]methanone
CID 164625188
tert-butyl (3S)-3-[[2-(6-cyanoimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 67241993
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
CID 159932461

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate (CID 134504949) is tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)ccc2C(=O)N2CCNCC2)CC1.
What is the InChIKey of tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate?
The InChIKey is VVOPSCQRCATWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-34(2,3)44-33(43)40-18-16-38(17-19-40)29-20-26(8-10-28(29)32(42)39-14-12-36-13-15-39)27-9-11-31-37-22-30(41(31)23-27)25-6-4-24(21-35)5-7-25/h4-11,20,22-23,36H,12-19H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate has a molecular weight of 591.72 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]-2-(piperazine-1-carbonyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 134504949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).