tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

C32H36N6O3 — CID 155210762

IUPACtert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cncc(-c3ccc(N4CCCC4=O)cc3)c2)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc21
InChIInChI=1S/C32H36N6O3/c1-32(2,3)41-31(40)37-14-12-36(13-15-37)26-17-27-28(21-35(4)30(27)34-20-26)24-16-23(18-33-19-24)22-7-9-25(10-8-22)38-11-5-6-29(38)39/h7-10,16-21H,5-6,11-15H2,1-4H3
InChIKeyUMNGQZCLCBATDZ-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.49
Rot. Bonds4

About tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 155210762) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
PubChem CID155210762
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC Nametert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cncc(-c3ccc(N4CCCC4=O)cc3)c2)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc21
InChIInChI=1S/C32H36N6O3/c1-32(2,3)41-31(40)37-14-12-36(13-15-37)26-17-27-28(21-35(4)30(27)34-20-26)24-16-23(18-33-19-24)22-7-9-25(10-8-22)38-11-5-6-29(38)39/h7-10,16-21H,5-6,11-15H2,1-4H3
InChIKeyUMNGQZCLCBATDZ-UHFFFAOYSA-N
XLogP5.49
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

N,1-dimethyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carboxamide
CID 147144985
1-[4-[5-(1,3-dimethylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]phenyl]pyrrolidin-2-one
CID 155227317
tert-butyl 3-[4-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 155630544
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
CID 144698217
tert-butyl 4-[4-[3-(1-benzylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 118523915
ethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001741
tert-butyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 36570789
1-methyl-4-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-6H-pyrazolo[5,4-c]pyridin-7-one
CID 155210783
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[4-[3-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 90031144
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (CID 155210762) is tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is Cn1cc(-c2cncc(-c3ccc(N4CCCC4=O)cc3)c2)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc21.
What is the InChIKey of tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is UMNGQZCLCBATDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-32(2,3)41-31(40)37-14-12-36(13-15-37)26-17-27-28(21-35(4)30(27)34-20-26)24-16-23(18-33-19-24)22-7-9-25(10-8-22)38-11-5-6-29(38)39/h7-10,16-21H,5-6,11-15H2,1-4H3.
What are the key properties of tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-methyl-3-[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155210762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).