tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate

C36H42ClN5O5 — CID 58378181

IUPACtert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate
SMILESCc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(C(=O)N(C)C)c2nc3cc(Cl)ccc3c(=O)n2Cc2cccc(C)c2)cc1
InChIInChI=1S/C36H42ClN5O5/c1-23-12-14-26(15-13-23)32(43)41(19-9-18-38-35(46)47-36(3,4)5)30(34(45)40(6)7)31-39-29-21-27(37)16-17-28(29)33(44)42(31)22-25-11-8-10-24(2)20-25/h8,10-17,20-21,30H,9,18-19,22H2,1-7H3,(H,38,46)
InChIKeyUEPFXIYQONSUTF-UHFFFAOYSA-N
MW660.22 g/mol
LogP5.90
Rot. Bonds10

About tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate (PubChem CID 58378181) has the molecular formula C36H42ClN5O5 and a molecular weight of 660.22 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate
PubChem CID58378181
Molecular FormulaC36H42ClN5O5
Molecular Weight660.22 g/mol
Exact Mass659.29
IUPAC Nametert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate
SMILESCc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(C(=O)N(C)C)c2nc3cc(Cl)ccc3c(=O)n2Cc2cccc(C)c2)cc1
InChIInChI=1S/C36H42ClN5O5/c1-23-12-14-26(15-13-23)32(43)41(19-9-18-38-35(46)47-36(3,4)5)30(34(45)40(6)7)31-39-29-21-27(37)16-17-28(29)33(44)42(31)22-25-11-8-10-24(2)20-25/h8,10-17,20-21,30H,9,18-19,22H2,1-7H3,(H,38,46)
InChIKeyUEPFXIYQONSUTF-UHFFFAOYSA-N
XLogP5.90
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.22
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate with MolForge

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Related Compounds

N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-[(3-phenylphenyl)methyl]quinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-4-methylbenzamide
CID 11227393
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[ethyl(propyl)amino]-2-oxoethyl]-4-methylbenzamide
CID 143056318
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
tert-butyl N-[2-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl-prop-2-enoylamino]ethyl]carbamate
CID 69475326
tert-butyl N-[3-[[1-[5-[(3-fluorophenyl)methyl]-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 68820616
ethyl 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-[3-(dimethylamino)propyl-(2-methylbenzoyl)amino]acetate
CID 91599392
tert-butyl N-[3-[1-(6-benzyl-2-methyl-7-oxopyrazolo[1,5-c]pyrimidin-5-yl)propyl-(4-chlorobenzoyl)amino]propyl]carbamate
CID 68976708
bis(tert-butyl N-[3-[[1-(1-benzyl-5-bromo-4-methyl-6-oxopyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate);tert-butyl N-[3-[[1-(1-benzyl-4-methyl-6-oxo-5-phenylpyrimidin-2-yl)-2-methylpropyl]-(4-methylbenzoyl)amino]propyl]carbamate
CID 157280500
tert-butyl N-[1-[[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]amino]-2-methylpropan-2-yl]carbamate
CID 69074256
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-bromo-N,N-dimethylacetamide;ethane
CID 143056327
N-(3-aminopropyl)-N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 10229801
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate (CID 58378181) is tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate is Cc1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)C(C(=O)N(C)C)c2nc3cc(Cl)ccc3c(=O)n2Cc2cccc(C)c2)cc1.
What is the InChIKey of tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate?
The InChIKey is UEPFXIYQONSUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN5O5/c1-23-12-14-26(15-13-23)32(43)41(19-9-18-38-35(46)47-36(3,4)5)30(34(45)40(6)7)31-39-29-21-27(37)16-17-28(29)33(44)42(31)22-25-11-8-10-24(2)20-25/h8,10-17,20-21,30H,9,18-19,22H2,1-7H3,(H,38,46).
What are the key properties of tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate?
tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate has a molecular weight of 660.22 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-[7-chloro-3-[(3-methylphenyl)methyl]-4-oxoquinazolin-2-yl]-2-(dimethylamino)-2-oxoethyl]-(4-methylbenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 58378181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).