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

C33H35N7O3 — CID 122552542

IUPACtert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN1C(=C=O)N(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2c1cnc1ccc(-c3ccc(-c4cnn(C)c4)nc3)cc21
InChIInChI=1S/C33H35N7O3/c1-33(2,3)43-32(42)39-23-8-9-24(39)14-25(13-23)40-30(19-41)38(5)29-17-35-28-11-6-20(12-26(28)31(29)40)21-7-10-27(34-15-21)22-16-36-37(4)18-22/h6-7,10-12,15-18,23-25H,8-9,13-14H2,1-5H3
InChIKeyCAGNPQWMQCJWQE-UHFFFAOYSA-N
MW577.69 g/mol
LogP5.56
Rot. Bonds3

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

tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 122552542) has the molecular formula C33H35N7O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID122552542
Molecular FormulaC33H35N7O3
Molecular Weight577.69 g/mol
Exact Mass577.28
IUPAC Nametert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN1C(=C=O)N(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2c1cnc1ccc(-c3ccc(-c4cnn(C)c4)nc3)cc21
InChIInChI=1S/C33H35N7O3/c1-33(2,3)43-32(42)39-23-8-9-24(39)14-25(13-23)40-30(19-41)38(5)29-17-35-28-11-6-20(12-26(28)31(29)40)21-7-10-27(34-15-21)22-16-36-37(4)18-22/h6-7,10-12,15-18,23-25H,8-9,13-14H2,1-5H3
InChIKeyCAGNPQWMQCJWQE-UHFFFAOYSA-N
XLogP5.56
TPSA96.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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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-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 122552542) is tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CN1C(=C=O)N(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2c1cnc1ccc(-c3ccc(-c4cnn(C)c4)nc3)cc21.
What is the InChIKey of tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CAGNPQWMQCJWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3/c1-33(2,3)43-32(42)39-23-8-9-24(39)14-25(13-23)40-30(19-41)38(5)29-17-35-28-11-6-20(12-26(28)31(29)40)21-7-10-27(34-15-21)22-16-36-37(4)18-22/h6-7,10-12,15-18,23-25H,8-9,13-14H2,1-5H3.
What are the key properties of tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 577.69 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 9 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-(oxomethylidene)imidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 122552542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).