tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate

C34H40N8O4 — CID 57386649

IUPACtert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate
SMILESCc1cccc(Cn2nc(C)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C(=O)OC(C)(C)C)CC6)ccn45)cccc32)n1
InChIInChI=1S/C34H40N8O4/c1-23-8-6-9-25(36-23)22-42-28-11-7-10-27(31(28)24(2)38-42)37-32(43)29-21-35-30-20-26(12-13-41(29)30)45-19-18-39-14-16-40(17-15-39)33(44)46-34(3,4)5/h6-13,20-21H,14-19,22H2,1-5H3,(H,37,43)
InChIKeyVTIOPZVEKGUFBC-UHFFFAOYSA-N
MW624.75 g/mol
LogP4.93
Rot. Bonds8

About tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate (PubChem CID 57386649) has the molecular formula C34H40N8O4 and a molecular weight of 624.75 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate
PubChem CID57386649
Molecular FormulaC34H40N8O4
Molecular Weight624.75 g/mol
Exact Mass624.32
IUPAC Nametert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate
SMILESCc1cccc(Cn2nc(C)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C(=O)OC(C)(C)C)CC6)ccn45)cccc32)n1
InChIInChI=1S/C34H40N8O4/c1-23-8-6-9-25(36-23)22-42-28-11-7-10-27(31(28)24(2)38-42)37-32(43)29-21-35-30-20-26(12-13-41(29)30)45-19-18-39-14-16-40(17-15-39)33(44)46-34(3,4)5/h6-13,20-21H,14-19,22H2,1-5H3,(H,37,43)
InChIKeyVTIOPZVEKGUFBC-UHFFFAOYSA-N
XLogP4.93
TPSA119.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.75
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate (CID 57386649) is tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate is Cc1cccc(Cn2nc(C)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C(=O)OC(C)(C)C)CC6)ccn45)cccc32)n1.
What is the InChIKey of tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate?
The InChIKey is VTIOPZVEKGUFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O4/c1-23-8-6-9-25(36-23)22-42-28-11-7-10-27(31(28)24(2)38-42)37-32(43)29-21-35-30-20-26(12-13-41(29)30)45-19-18-39-14-16-40(17-15-39)33(44)46-34(3,4)5/h6-13,20-21H,14-19,22H2,1-5H3,(H,37,43).
What are the key properties of tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate has a molecular weight of 624.75 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]carbamoyl]imidazo[1,2-a]pyridin-7-yl]oxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 57386649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).