tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate

C30H32N6O4 — CID 46869180

IUPACtert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate
SMILESCN(CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32N6O4/c1-30(2,3)40-29(39)36(4)17-24(35-27-23-15-9-14-22(26(31)37)25(23)32-18-33-27)20-12-8-13-21(16-20)34-28(38)19-10-6-5-7-11-19/h5-16,18,24H,17H2,1-4H3,(H2,31,37)(H,34,38)(H,32,33,35)
InChIKeyDLYKSKLOFRPDPD-UHFFFAOYSA-N
MW540.62 g/mol
LogP5.00
Rot. Bonds8

About tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate (PubChem CID 46869180) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate
PubChem CID46869180
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Nametert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate
SMILESCN(CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H32N6O4/c1-30(2,3)40-29(39)36(4)17-24(35-27-23-15-9-14-22(26(31)37)25(23)32-18-33-27)20-12-8-13-21(16-20)34-28(38)19-10-6-5-7-11-19/h5-16,18,24H,17H2,1-4H3,(H2,31,37)(H,34,38)(H,32,33,35)
InChIKeyDLYKSKLOFRPDPD-UHFFFAOYSA-N
XLogP5.00
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate (CID 46869180) is tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate is CN(CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate?
The InChIKey is DLYKSKLOFRPDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-30(2,3)40-29(39)36(4)17-24(35-27-23-15-9-14-22(26(31)37)25(23)32-18-33-27)20-12-8-13-21(16-20)34-28(38)19-10-6-5-7-11-19/h5-16,18,24H,17H2,1-4H3,(H2,31,37)(H,34,38)(H,32,33,35).
What are the key properties of tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate has a molecular weight of 540.62 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-benzamidophenyl)-2-[(8-carbamoylquinazolin-4-yl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 46869180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).