tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate

C34H37Cl2N3O4 — CID 59478300

IUPACtert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)c3ccccc3[C@@H](C(=O)NCCc3ccccc3)[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C34H37Cl2N3O4/c1-34(2,3)43-33(42)38-19-16-24(17-20-38)39-30(27-14-13-23(35)21-28(27)36)29(25-11-7-8-12-26(25)32(39)41)31(40)37-18-15-22-9-5-4-6-10-22/h4-14,21,24,29-30H,15-20H2,1-3H3,(H,37,40)/t29-,30+/m1/s1
InChIKeyNCXMTAZPRVYWQD-IHLOFXLRSA-N
MW622.59 g/mol
LogP7.03
Rot. Bonds6

About tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate (PubChem CID 59478300) has the molecular formula C34H37Cl2N3O4 and a molecular weight of 622.59 g/mol. Its IUPAC name is tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate
PubChem CID59478300
Molecular FormulaC34H37Cl2N3O4
Molecular Weight622.59 g/mol
Exact Mass621.22
IUPAC Nametert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)c3ccccc3[C@@H](C(=O)NCCc3ccccc3)[C@@H]2c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C34H37Cl2N3O4/c1-34(2,3)43-33(42)38-19-16-24(17-20-38)39-30(27-14-13-23(35)21-28(27)36)29(25-11-7-8-12-26(25)32(39)41)31(40)37-18-15-22-9-5-4-6-10-22/h4-14,21,24,29-30H,15-20H2,1-3H3,(H,37,40)/t29-,30+/m1/s1
InChIKeyNCXMTAZPRVYWQD-IHLOFXLRSA-N
XLogP7.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478759
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478372
2-(2-aminocyclohexyl)-3-(2,4-dichlorophenyl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478479
ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 59478596
(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850139
tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]benzoate
CID 70850085
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 89098244
(3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062147
3-[(4-chlorophenyl)methoxymethyl]-2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 68503392
2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873242
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
N-[(4-chlorophenyl)methoxy]-3-(2,4-dichlorophenyl)-1-oxo-2-(oxolan-3-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate (CID 59478300) is tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)c3ccccc3[C@@H](C(=O)NCCc3ccccc3)[C@@H]2c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate?
The InChIKey is NCXMTAZPRVYWQD-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H37Cl2N3O4/c1-34(2,3)43-33(42)38-19-16-24(17-20-38)39-30(27-14-13-23(35)21-28(27)36)29(25-11-7-8-12-26(25)32(39)41)31(40)37-18-15-22-9-5-4-6-10-22/h4-14,21,24,29-30H,15-20H2,1-3H3,(H,37,40)/t29-,30+/m1/s1.
What are the key properties of tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate has a molecular weight of 622.59 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59478300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).