tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate

C28H42N4O6 — CID 91250393

IUPACtert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(Cn1cnc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1=O)OC(C)(C)C
InChIInChI=1S/C28H42N4O6/c1-26(2,3)36-22(24(34)37-27(4,5)6)17-32-18-29-21-11-10-19(16-20(21)23(32)33)30-12-14-31(15-13-30)25(35)38-28(7,8)9/h10-11,16,18,22H,12-15,17H2,1-9H3
InChIKeyURSUCXORPFJDFF-UHFFFAOYSA-N
MW530.67 g/mol
LogP3.98
Rot. Bonds5

About tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate (PubChem CID 91250393) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate
PubChem CID91250393
Molecular FormulaC28H42N4O6
Molecular Weight530.67 g/mol
Exact Mass530.31
IUPAC Nametert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(Cn1cnc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1=O)OC(C)(C)C
InChIInChI=1S/C28H42N4O6/c1-26(2,3)36-22(24(34)37-27(4,5)6)17-32-18-29-21-11-10-19(16-20(21)23(32)33)30-12-14-31(15-13-30)25(35)38-28(7,8)9/h10-11,16,18,22H,12-15,17H2,1-9H3
InChIKeyURSUCXORPFJDFF-UHFFFAOYSA-N
XLogP3.98
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
methyl 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]acetate
CID 122603685
2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid
CID 10596374
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
tert-butyl 4-[3-(6-hydroxy-4-oxoquinazolin-3-yl)propyl]-4-methylpiperidine-1-carboxylate
CID 166169115
tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 146923575
[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-4-yl]boronic acid
CID 171809812
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(3-formyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 83972107
tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methyl]benzimidazol-5-yl]piperazine-1-carboxylate
CID 176905556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate (CID 91250393) is tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)C(Cn1cnc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2c1=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate?
The InChIKey is URSUCXORPFJDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6/c1-26(2,3)36-22(24(34)37-27(4,5)6)17-32-18-29-21-11-10-19(16-20(21)23(32)33)30-12-14-31(15-13-30)25(35)38-28(7,8)9/h10-11,16,18,22H,12-15,17H2,1-9H3.
What are the key properties of tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 91250393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).