tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

C34H39ClN6O6 — CID 24886310

IUPACtert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
SMILESCOc1ccc(N(C(=O)Nc2cccc(Cl)c2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C34H39ClN6O6/c1-22(40(28-15-14-25(45-5)21-29(28)46-6)32(43)36-24-11-9-10-23(35)20-24)30-37-27-13-8-7-12-26(27)31(42)41(30)39-18-16-38(17-19-39)33(44)47-34(2,3)4/h7-15,20-22H,16-19H2,1-6H3,(H,36,43)
InChIKeyCORIYEUZHDNZSH-UHFFFAOYSA-N
MW663.18 g/mol
LogP6.06
Rot. Bonds7

About tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (PubChem CID 24886310) has the molecular formula C34H39ClN6O6 and a molecular weight of 663.18 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
PubChem CID24886310
Molecular FormulaC34H39ClN6O6
Molecular Weight663.18 g/mol
Exact Mass662.26
IUPAC Nametert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
SMILESCOc1ccc(N(C(=O)Nc2cccc(Cl)c2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
InChIInChI=1S/C34H39ClN6O6/c1-22(40(28-15-14-25(45-5)21-29(28)46-6)32(43)36-24-11-9-10-23(35)20-24)30-37-27-13-8-7-12-26(27)31(42)41(30)39-18-16-38(17-19-39)33(44)47-34(2,3)4/h7-15,20-22H,16-19H2,1-6H3,(H,36,43)
InChIKeyCORIYEUZHDNZSH-UHFFFAOYSA-N
XLogP6.06
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.18
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
CID 10393906
tert-butyl N-[1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20620006
1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 20619873
3-(2-chlorophenyl)-1-(2,4-dimethoxyphenyl)-1-[1-[3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 10257570
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
CID 59116905
methyl N-[(2R)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate;molecular hydrogen
CID 159243276
1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
CID 159310475
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea
CID 20619926
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(2-pyridin-1-ium-1-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea chloride
CID 159580551
methyl N-[1-[4-[6-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate;molecular hydrogen
CID 159370455
1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 59122483
1-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 20619887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (CID 24886310) is tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is COc1ccc(N(C(=O)Nc2cccc(Cl)c2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1.
What is the InChIKey of tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The InChIKey is CORIYEUZHDNZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN6O6/c1-22(40(28-15-14-25(45-5)21-29(28)46-6)32(43)36-24-11-9-10-23(35)20-24)30-37-27-13-8-7-12-26(27)31(42)41(30)39-18-16-38(17-19-39)33(44)47-34(2,3)4/h7-15,20-22H,16-19H2,1-6H3,(H,36,43).
What are the key properties of tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate has a molecular weight of 663.18 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[N-[(3-chlorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 24886310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).