tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate

C28H32N4O6 — CID 66918887

IUPACtert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(OC3CCN(OC(=O)OC(C)(C)C)C3)cc2c1=O
InChIInChI=1S/C28H32N4O6/c1-17-5-6-18(25(33)30-19-7-8-19)13-24(17)32-16-29-23-10-9-20(14-22(23)26(32)34)36-21-11-12-31(15-21)38-27(35)37-28(2,3)4/h5-6,9-10,13-14,16,19,21H,7-8,11-12,15H2,1-4H3,(H,30,33)
InChIKeyIBSSWLJKKXQRLD-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate

tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate (PubChem CID 66918887) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate
PubChem CID66918887
Molecular FormulaC28H32N4O6
Molecular Weight520.59 g/mol
Exact Mass520.23
IUPAC Nametert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(OC3CCN(OC(=O)OC(C)(C)C)C3)cc2c1=O
InChIInChI=1S/C28H32N4O6/c1-17-5-6-18(25(33)30-19-7-8-19)13-24(17)32-16-29-23-10-9-20(14-22(23)26(32)34)36-21-11-12-31(15-21)38-27(35)37-28(2,3)4/h5-6,9-10,13-14,16,19,21H,7-8,11-12,15H2,1-4H3,(H,30,33)
InChIKeyIBSSWLJKKXQRLD-UHFFFAOYSA-N
XLogP3.91
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate with MolForge

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Related Compounds

N-cyclopropyl-4-methyl-3-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]benzamide
CID 66918958
N-cyclopropyl-4-methyl-3-[6-(1-methylpiperidin-4-yl)oxy-4-oxoquinazolin-3-yl]benzamide
CID 11316420
(3S)-3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 66919096
N-cyclopropyl-3-[6-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918975
N-cyclopropyl-3-[6-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918995
N-cyclopropyl-3-[6-[1-(2-hydroxypropyl)piperidin-4-yl]oxy-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918938
3-[6-(2-acetamidoethoxy)-4-oxoquinazolin-3-yl]-N-cyclopropyl-4-methylbenzamide
CID 66919080
N-cyclopropyl-3-[6-(2-imidazol-1-ylethoxy)-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918934
N-cyclopropyl-3-[6-[2-[2-methoxyethyl(propan-2-yl)amino]ethoxy]-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918846
N-cyclopropyl-4-methyl-3-[6-[(3S)-3-methylpiperazin-1-yl]-4-oxoquinazolin-3-yl]benzamide
CID 11350585
N-cyclopropyl-3-[6-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918991
N-cyclopropyl-4-methyl-3-[6-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxy]-4-oxoquinazolin-3-yl]benzamide
CID 11237052

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate?
The IUPAC name of tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate (CID 66918887) is tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate is Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(OC3CCN(OC(=O)OC(C)(C)C)C3)cc2c1=O.
What is the InChIKey of tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate?
The InChIKey is IBSSWLJKKXQRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-17-5-6-18(25(33)30-19-7-8-19)13-24(17)32-16-29-23-10-9-20(14-22(23)26(32)34)36-21-11-12-31(15-21)38-27(35)37-28(2,3)4/h5-6,9-10,13-14,16,19,21H,7-8,11-12,15H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate?
tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate has a molecular weight of 520.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[3-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-4-oxoquinazolin-6-yl]oxypyrrolidin-1-yl] carbonate is sourced from PubChem (CID 66918887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).