tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate

C30H35BrN4O3 — CID 178129301

IUPACtert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)Cn2c(nc(=O)c4c(Br)cccc42)N3C2CCCC2)CC1
InChIInChI=1S/C30H35BrN4O3/c1-30(2,3)38-29(37)33-15-13-19(14-16-33)20-11-12-24-21(17-20)18-34-25-10-6-9-23(31)26(25)27(36)32-28(34)35(24)22-7-4-5-8-22/h6,9-12,17,19,22H,4-5,7-8,13-16,18H2,1-3H3
InChIKeyOCEXYGSMULXWJK-UHFFFAOYSA-N
MW579.54 g/mol
LogP6.72
Rot. Bonds2

About tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate (PubChem CID 178129301) has the molecular formula C30H35BrN4O3 and a molecular weight of 579.54 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate
PubChem CID178129301
Molecular FormulaC30H35BrN4O3
Molecular Weight579.54 g/mol
Exact Mass578.19
IUPAC Nametert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)Cn2c(nc(=O)c4c(Br)cccc42)N3C2CCCC2)CC1
InChIInChI=1S/C30H35BrN4O3/c1-30(2,3)38-29(37)33-15-13-19(14-16-33)20-11-12-24-21(17-20)18-34-25-10-6-9-23(31)26(25)27(36)32-28(34)35(24)22-7-4-5-8-22/h6,9-12,17,19,22H,4-5,7-8,13-16,18H2,1-3H3
InChIKeyOCEXYGSMULXWJK-UHFFFAOYSA-N
XLogP6.72
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.54
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 176629229
tert-butyl 4-(4-bromo-7-cyclopentyl-10-fluoro-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidine-1-carboxylate
CID 176629222
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CID 154721638
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tert-butyl 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)azepane-1-carboxylate
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tert-butyl 4-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate (CID 178129301) is tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3c(c2)Cn2c(nc(=O)c4c(Br)cccc42)N3C2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate?
The InChIKey is OCEXYGSMULXWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN4O3/c1-30(2,3)38-29(37)33-15-13-19(14-16-33)20-11-12-24-21(17-20)18-34-25-10-6-9-23(31)26(25)27(36)32-28(34)35(24)22-7-4-5-8-22/h6,9-12,17,19,22H,4-5,7-8,13-16,18H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate has a molecular weight of 579.54 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-7-cyclopentyl-5-oxo-12H-quinazolino[3,2-a]quinazolin-10-yl)piperidine-1-carboxylate is sourced from PubChem (CID 178129301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).