tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate

C32H40N8O4 — CID 138403976

IUPACtert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)nc2c1cnn2C(C)C
InChIInChI=1S/C32H40N8O4/c1-19(2)40-28-25(18-35-40)23(29(41)34-17-24-20(3)14-21(4)36-30(24)42)16-26(37-28)22-8-9-33-27(15-22)38-10-12-39(13-11-38)31(43)44-32(5,6)7/h8-9,14-16,18-19,24H,10-13,17H2,1-7H3,(H,34,41)
InChIKeyIJJWBMKOSFBNQO-UHFFFAOYSA-N
MW600.72 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 138403976) has the molecular formula C32H40N8O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID138403976
Molecular FormulaC32H40N8O4
Molecular Weight600.72 g/mol
Exact Mass600.32
IUPAC Nametert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)nc2c1cnn2C(C)C
InChIInChI=1S/C32H40N8O4/c1-19(2)40-28-25(18-35-40)23(29(41)34-17-24-20(3)14-21(4)36-30(24)42)16-26(37-28)22-8-9-33-27(15-22)38-10-12-39(13-11-38)31(43)44-32(5,6)7/h8-9,14-16,18-19,24H,10-13,17H2,1-7H3,(H,34,41)
InChIKeyIJJWBMKOSFBNQO-UHFFFAOYSA-N
XLogP4.42
TPSA134.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 138403976) is tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)nc2c1cnn2C(C)C.
What is the InChIKey of tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is IJJWBMKOSFBNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O4/c1-19(2)40-28-25(18-35-40)23(29(41)34-17-24-20(3)14-21(4)36-30(24)42)16-26(37-28)22-8-9-33-27(15-22)38-10-12-39(13-11-38)31(43)44-32(5,6)7/h8-9,14-16,18-19,24H,10-13,17H2,1-7H3,(H,34,41).
What are the key properties of tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 600.72 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 138403976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).