tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate

C29H32N8O3 — CID 118101699

IUPACtert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4n3)n(C3CCCN(C(=O)OC(C)(C)C)C3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C29H32N8O3/c1-29(2,3)40-28(39)36-12-6-7-20(17-36)37-26-24(35(5)27(37)38)15-31-23-11-10-22(33-25(23)26)18-8-9-21(30-13-18)19-14-32-34(4)16-19/h8-11,13-16,20H,6-7,12,17H2,1-5H3
InChIKeyLKZWQXYAESJTFO-UHFFFAOYSA-N
MW540.63 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate (PubChem CID 118101699) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate
PubChem CID118101699
Molecular FormulaC29H32N8O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Nametert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4n3)n(C3CCCN(C(=O)OC(C)(C)C)C3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C29H32N8O3/c1-29(2,3)40-28(39)36-12-6-7-20(17-36)37-26-24(35(5)27(37)38)15-31-23-11-10-22(33-25(23)26)18-8-9-21(30-13-18)19-14-32-34(4)16-19/h8-11,13-16,20H,6-7,12,17H2,1-5H3
InChIKeyLKZWQXYAESJTFO-UHFFFAOYSA-N
XLogP4.32
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate (CID 118101699) is tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4n3)n(C3CCCN(C(=O)OC(C)(C)C)C3)c(=O)n5C)cn2)cn1.
What is the InChIKey of tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is LKZWQXYAESJTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-29(2,3)40-28(39)36-12-6-7-20(17-36)37-26-24(35(5)27(37)38)15-31-23-11-10-22(33-25(23)26)18-8-9-21(30-13-18)19-14-32-34(4)16-19/h8-11,13-16,20H,6-7,12,17H2,1-5H3.
What are the key properties of tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 540.63 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c][1,5]naphthyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118101699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).