(1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate

C34H44Cl3N5O5 — CID 70051032

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate
SMILESCN(C)c1ccc(C(=O)NC2=Nc3ccc(OCCCC(=O)N(C)C4CCCCC4)cc3CN2CC(=O)OC(C)(C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C34H44Cl3N5O5/c1-33(2,34(35,36)37)47-30(44)22-42-21-24-20-27(46-19-9-12-29(43)41(5)26-10-7-6-8-11-26)17-18-28(24)38-32(42)39-31(45)23-13-15-25(16-14-23)40(3)4/h13-18,20,26H,6-12,19,21-22H2,1-5H3,(H,38,39,45)
InChIKeyWHPRXBHTYYACOB-UHFFFAOYSA-N
MW709.12 g/mol
LogP6.63
Rot. Bonds11

About (1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate

(1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate (PubChem CID 70051032) has the molecular formula C34H44Cl3N5O5 and a molecular weight of 709.12 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate
PubChem CID70051032
Molecular FormulaC34H44Cl3N5O5
Molecular Weight709.12 g/mol
Exact Mass707.24
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate
SMILESCN(C)c1ccc(C(=O)NC2=Nc3ccc(OCCCC(=O)N(C)C4CCCCC4)cc3CN2CC(=O)OC(C)(C)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C34H44Cl3N5O5/c1-33(2,34(35,36)37)47-30(44)22-42-21-24-20-27(46-19-9-12-29(43)41(5)26-10-7-6-8-11-26)17-18-28(24)38-32(42)39-31(45)23-13-15-25(16-14-23)40(3)4/h13-18,20,26H,6-12,19,21-22H2,1-5H3,(H,38,39,45)
InChIKeyWHPRXBHTYYACOB-UHFFFAOYSA-N
XLogP6.63
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.12
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate (CID 70051032) is (1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate is CN(C)c1ccc(C(=O)NC2=Nc3ccc(OCCCC(=O)N(C)C4CCCCC4)cc3CN2CC(=O)OC(C)(C)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate?
The InChIKey is WHPRXBHTYYACOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44Cl3N5O5/c1-33(2,34(35,36)37)47-30(44)22-42-21-24-20-27(46-19-9-12-29(43)41(5)26-10-7-6-8-11-26)17-18-28(24)38-32(42)39-31(45)23-13-15-25(16-14-23)40(3)4/h13-18,20,26H,6-12,19,21-22H2,1-5H3,(H,38,39,45).
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate?
(1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate has a molecular weight of 709.12 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl) 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-2-[[4-(dimethylamino)benzoyl]amino]-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 70051032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).