tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate

C43H50Cl4N4O4 — CID 162147354

IUPACtert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1.CN(C(=O)OC(C)(C)C)C1Cc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H26Cl2N2O2.C21H24Cl2N2O2/c1-22(2,3)28-21(27)25(4)17-12-16-7-5-6-8-20(16)26(14-17)13-15-9-10-18(23)19(24)11-15;1-21(2,3)27-20(26)24-16-11-15-6-4-5-7-19(15)25(13-16)12-14-8-9-17(22)18(23)10-14/h5-11,17H,12-14H2,1-4H3;4-10,16H,11-13H2,1-3H3,(H,24,26)
InChIKeyZKSUXKIZHYYLID-UHFFFAOYSA-N
MW828.71 g/mol
LogP11.24
Rot. Bonds6

About tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate (PubChem CID 162147354) has the molecular formula C43H50Cl4N4O4 and a molecular weight of 828.71 g/mol. Its IUPAC name is tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate
PubChem CID162147354
Molecular FormulaC43H50Cl4N4O4
Molecular Weight828.71 g/mol
Exact Mass826.26
IUPAC Nametert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1.CN(C(=O)OC(C)(C)C)C1Cc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H26Cl2N2O2.C21H24Cl2N2O2/c1-22(2,3)28-21(27)25(4)17-12-16-7-5-6-8-20(16)26(14-17)13-15-9-10-18(23)19(24)11-15;1-21(2,3)27-20(26)24-16-11-15-6-4-5-7-19(15)25(13-16)12-14-8-9-17(22)18(23)10-14/h5-11,17H,12-14H2,1-4H3;4-10,16H,11-13H2,1-3H3,(H,24,26)
InChIKeyZKSUXKIZHYYLID-UHFFFAOYSA-N
XLogP11.24
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.71
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-(1-benzyl-6-bromo-3,4-dihydro-2H-quinolin-3-yl)carbamate
CID 59297053
tert-butyl N-[1-(4-aminophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]carbamate
CID 59400239
tert-butyl N-(1-sulfanyl-2,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamate
CID 91230280
tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;1-phenyl-3,4-dihydro-2H-quinolin-3-amine
CID 161187863
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183
(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)carbamic acid
CID 66757512
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate
CID 123638035
[1-benzyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-3-yl]carbamic acid
CID 66684624
N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)-2-phenylmethoxypropanamide
CID 68580973
N-(1-benzyl-6-chloro-3,4-dihydro-2H-quinolin-3-yl)-2-(3,5-dimethoxyphenyl)acetamide
CID 68582624

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate (CID 162147354) is tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate is CC(C)(C)OC(=O)NC1Cc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1.CN(C(=O)OC(C)(C)C)C1Cc2ccccc2N(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate?
The InChIKey is ZKSUXKIZHYYLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2.C21H24Cl2N2O2/c1-22(2,3)28-21(27)25(4)17-12-16-7-5-6-8-20(16)26(14-17)13-15-9-10-18(23)19(24)11-15;1-21(2,3)27-20(26)24-16-11-15-6-4-5-7-19(15)25(13-16)12-14-8-9-17(22)18(23)10-14/h5-11,17H,12-14H2,1-4H3;4-10,16H,11-13H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate has a molecular weight of 828.71 g/mol, XLogP of 11.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate;tert-butyl N-[1-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 162147354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).