tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C33H37N7O3 — CID 146532758

IUPACtert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCn1c(=O)n(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2c3cc(-c4ccc(-c5cnn(C)c5)nc4)ccc3ncc21
InChIInChI=1S/C33H37N7O3/c1-6-38-29-18-35-28-12-7-20(21-8-11-27(34-16-21)22-17-36-37(5)19-22)13-26(28)30(29)40(31(38)41)25-14-23-9-10-24(15-25)39(23)32(42)43-33(2,3)4/h7-8,11-13,16-19,23-25H,6,9-10,14-15H2,1-5H3
InChIKeyQDQTWIBCAXRFNY-UHFFFAOYSA-N
MW579.71 g/mol
LogP5.94
Rot. Bonds4

About tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 146532758) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID146532758
Molecular FormulaC33H37N7O3
Molecular Weight579.71 g/mol
Exact Mass579.30
IUPAC Nametert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCn1c(=O)n(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2c3cc(-c4ccc(-c5cnn(C)c5)nc4)ccc3ncc21
InChIInChI=1S/C33H37N7O3/c1-6-38-29-18-35-28-12-7-20(21-8-11-27(34-16-21)22-17-36-37(5)19-22)13-26(28)30(29)40(31(38)41)25-14-23-9-10-24(15-25)39(23)32(42)43-33(2,3)4/h7-8,11-13,16-19,23-25H,6,9-10,14-15H2,1-5H3
InChIKeyQDQTWIBCAXRFNY-UHFFFAOYSA-N
XLogP5.94
TPSA100.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 146532758) is tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCn1c(=O)n(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2c3cc(-c4ccc(-c5cnn(C)c5)nc4)ccc3ncc21.
What is the InChIKey of tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QDQTWIBCAXRFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-6-38-29-18-35-28-12-7-20(21-8-11-27(34-16-21)22-17-36-37(5)19-22)13-26(28)30(29)40(31(38)41)25-14-23-9-10-24(15-25)39(23)32(42)43-33(2,3)4/h7-8,11-13,16-19,23-25H,6,9-10,14-15H2,1-5H3.
What are the key properties of tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 579.71 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-ethyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146532758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).