tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate

C29H30N6O4 — CID 66762340

IUPACtert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1
InChIInChI=1S/C29H30N6O4/c1-29(2,3)39-28(38)35(4)21-11-6-9-19(15-21)27(37)34-20-10-5-8-18(14-20)16-31-26-23-13-7-12-22(25(30)36)24(23)32-17-33-26/h5-15,17H,16H2,1-4H3,(H2,30,36)(H,34,37)(H,31,32,33)
InChIKeyVWOCYQBQLRGDCG-UHFFFAOYSA-N
MW526.60 g/mol
LogP4.96
Rot. Bonds7

About tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate

tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate (PubChem CID 66762340) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate
PubChem CID66762340
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Nametert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1
InChIInChI=1S/C29H30N6O4/c1-29(2,3)39-28(38)35(4)21-11-6-9-19(15-21)27(37)34-20-10-5-8-18(14-20)16-31-26-23-13-7-12-22(25(30)36)24(23)32-17-33-26/h5-15,17H,16H2,1-4H3,(H2,30,36)(H,34,37)(H,31,32,33)
InChIKeyVWOCYQBQLRGDCG-UHFFFAOYSA-N
XLogP4.96
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate with MolForge

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Related Compounds

4-[[3-[[3-(3-methoxypropoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763383
4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762042
4-[[3-[[2-(2-methoxyethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763633
4-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763033
4-[[3-[[4-(1H-imidazol-2-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763542
4-[[3-(2-methoxyethoxy)phenyl]methylamino]quinazoline-8-carboxamide
CID 66763206
4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638634
CID 89044301
CID 89044301
4-[(3-chlorophenyl)methylamino]quinazoline-8-carboxamide
CID 66763665
4-[[3-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxamide
CID 66762390
4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762648
4-[[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638542

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate (CID 66762340) is tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1.
What is the InChIKey of tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate?
The InChIKey is VWOCYQBQLRGDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-29(2,3)39-28(38)35(4)21-11-6-9-19(15-21)27(37)34-20-10-5-8-18(14-20)16-31-26-23-13-7-12-22(25(30)36)24(23)32-17-33-26/h5-15,17H,16H2,1-4H3,(H2,30,36)(H,34,37)(H,31,32,33).
What are the key properties of tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate?
tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate has a molecular weight of 526.60 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-[[(8-carbamoylquinazolin-4-yl)amino]methyl]phenyl]carbamoyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 66762340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).