3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate

C29H44N4O5 — CID 54442856

IUPAC3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
SMILESCC(=O)NC1=Nc2ccc(OCCCC(=O)N(C)C3CCCCC3)cc2CN1CC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C29H44N4O5/c1-20(29(3,4)5)38-27(36)19-33-18-22-17-24(14-15-25(22)31-28(33)30-21(2)34)37-16-10-13-26(35)32(6)23-11-8-7-9-12-23/h14-15,17,20,23H,7-13,16,18-19H2,1-6H3,(H,30,31,34)
InChIKeyWPJJCNILDLVTJH-UHFFFAOYSA-N
MW528.69 g/mol
LogP4.55
Rot. Bonds9

About 3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate

3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate (PubChem CID 54442856) has the molecular formula C29H44N4O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
PubChem CID54442856
Molecular FormulaC29H44N4O5
Molecular Weight528.69 g/mol
Exact Mass528.33
IUPAC Name3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
SMILESCC(=O)NC1=Nc2ccc(OCCCC(=O)N(C)C3CCCCC3)cc2CN1CC(=O)OC(C)C(C)(C)C
InChIInChI=1S/C29H44N4O5/c1-20(29(3,4)5)38-27(36)19-33-18-22-17-24(14-15-25(22)31-28(33)30-21(2)34)37-16-10-13-26(35)32(6)23-11-8-7-9-12-23/h14-15,17,20,23H,7-13,16,18-19H2,1-6H3,(H,30,31,34)
InChIKeyWPJJCNILDLVTJH-UHFFFAOYSA-N
XLogP4.55
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate?
The IUPAC name of 3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate (CID 54442856) is 3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate?
The canonical SMILES for 3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate is CC(=O)NC1=Nc2ccc(OCCCC(=O)N(C)C3CCCCC3)cc2CN1CC(=O)OC(C)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate?
The InChIKey is WPJJCNILDLVTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O5/c1-20(29(3,4)5)38-27(36)19-33-18-22-17-24(14-15-25(22)31-28(33)30-21(2)34)37-16-10-13-26(35)32(6)23-11-8-7-9-12-23/h14-15,17,20,23H,7-13,16,18-19H2,1-6H3,(H,30,31,34).
What are the key properties of 3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate?
3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate has a molecular weight of 528.69 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 54442856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).