tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate

C24H21Cl2N5O3 — CID 19592482

IUPACtert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1-n1ccnc1
InChIInChI=1S/C24H21Cl2N5O3/c1-24(2,3)34-23(33)30-18-12-28-20-14(21(18)31-11-10-27-13-31)6-4-9-17(20)29-22(32)19-15(25)7-5-8-16(19)26/h4-13H,1-3H3,(H,29,32)(H,30,33)
InChIKeyWMQDUBKLVSVXQU-UHFFFAOYSA-N
MW498.37 g/mol
LogP6.33
Rot. Bonds4

About tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate

tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate (PubChem CID 19592482) has the molecular formula C24H21Cl2N5O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate
PubChem CID19592482
Molecular FormulaC24H21Cl2N5O3
Molecular Weight498.37 g/mol
Exact Mass497.10
IUPAC Nametert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1-n1ccnc1
InChIInChI=1S/C24H21Cl2N5O3/c1-24(2,3)34-23(33)30-18-12-28-20-14(21(18)31-11-10-27-13-31)6-4-9-17(20)29-22(32)19-15(25)7-5-8-16(19)26/h4-13H,1-3H3,(H,29,32)(H,30,33)
InChIKeyWMQDUBKLVSVXQU-UHFFFAOYSA-N
XLogP6.33
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinoline-3-carboxamide
CID 19592874
2,6-dichloro-N-(4-imidazol-1-yl-2-methylquinolin-8-yl)benzamide
CID 139782597
2,6-dichloro-N-[3-(methoxymethyl)-4-pyrazol-1-ylquinolin-8-yl]benzamide
CID 19592781
2,6-dichloro-N-(3,4-dichloroquinolin-8-yl)benzamide
CID 139782538
ethyl 8-[(2,6-dichlorobenzoyl)amino]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylquinoline-3-carboxylate
CID 19592439
2,6-dichloro-N-[3-methyl-4-(4-phenylimidazol-1-yl)quinolin-8-yl]benzamide
CID 139782382
2,6-dichloro-N-[4-[methoxy(methyl)amino]quinolin-8-yl]benzamide
CID 19592665
N-(4-acetyl-3-ethylquinolin-8-yl)-2,6-dichlorobenzamide
CID 19592898
2,6-dichloro-N-(3-methyl-4-pyrimidin-2-ylsulfanylquinolin-8-yl)benzamide
CID 19592443
N-(3-chloro-2-imidazol-1-ylphenyl)-2-(methylamino)acetamide
CID 43699248
(2S)-2-amino-N-(3-chloro-2-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
CID 61155642
2,6-dichloro-N-[4-(3,4-dichlorophenoxy)-3-methylquinolin-8-yl]benzamide
CID 139782456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate (CID 19592482) is tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1-n1ccnc1.
What is the InChIKey of tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate?
The InChIKey is WMQDUBKLVSVXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3/c1-24(2,3)34-23(33)30-18-12-28-20-14(21(18)31-11-10-27-13-31)6-4-9-17(20)29-22(32)19-15(25)7-5-8-16(19)26/h4-13H,1-3H3,(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate?
tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate has a molecular weight of 498.37 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[(2,6-dichlorobenzoyl)amino]-4-imidazol-1-ylquinolin-3-yl]carbamate is sourced from PubChem (CID 19592482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).