1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane

C53H60Cl4N6O11 — CID 158673568

IUPAC1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane
SMILESC.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NCCC(=O)C3C(=O)OC(C)(C)OC3=O)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NCCCC3C(=O)OC(C)(C)OC3=O)cc2)C1
InChIInChI=1S/C26H27Cl2N3O6.C26H29Cl2N3O5.CH4/c1-26(2)36-23(33)22(24(34)37-26)21(32)8-9-29-25(35)30-16-6-4-14(5-7-16)18-12-31(3)13-19-17(18)10-15(27)11-20(19)28;1-26(2)35-23(32)18(24(33)36-26)5-4-10-29-25(34)30-17-8-6-15(7-9-17)20-13-31(3)14-21-19(20)11-16(27)12-22(21)28;/h4-7,10-11,18,22H,8-9,12-13H2,1-3H3,(H2,29,30,35);6-9,11-12,18,20H,4-5,10,13-14H2,1-3H3,(H2,29,30,34);1H4
InChIKeyIEFWDVVHQVYWBW-UHFFFAOYSA-N
MW1098.91 g/mol
LogP9.66
Rot. Bonds12

About 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane

1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane (PubChem CID 158673568) has the molecular formula C53H60Cl4N6O11 and a molecular weight of 1098.91 g/mol. Its IUPAC name is 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane.

Molecular Properties

Compound Name1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane
PubChem CID158673568
Molecular FormulaC53H60Cl4N6O11
Molecular Weight1098.91 g/mol
Exact Mass1096.31
IUPAC Name1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane
SMILESC.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NCCC(=O)C3C(=O)OC(C)(C)OC3=O)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NCCCC3C(=O)OC(C)(C)OC3=O)cc2)C1
InChIInChI=1S/C26H27Cl2N3O6.C26H29Cl2N3O5.CH4/c1-26(2)36-23(33)22(24(34)37-26)21(32)8-9-29-25(35)30-16-6-4-14(5-7-16)18-12-31(3)13-19-17(18)10-15(27)11-20(19)28;1-26(2)35-23(32)18(24(33)36-26)5-4-10-29-25(34)30-17-8-6-15(7-9-17)20-13-31(3)14-21-19(20)11-16(27)12-22(21)28;/h4-7,10-11,18,22H,8-9,12-13H2,1-3H3,(H2,29,30,35);6-9,11-12,18,20H,4-5,10,13-14H2,1-3H3,(H2,29,30,34);1H4
InChIKeyIEFWDVVHQVYWBW-UHFFFAOYSA-N
XLogP9.66
TPSA211.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.91
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane with MolForge

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Related Compounds

3-[[4-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]propanoic acid
CID 135244923
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2-dimethylpropanamide
CID 10178516
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(dimethylamino)propyl]urea
CID 22386875
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2-(methylamino)acetamide
CID 10215836
methyl 2-[[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]butanoate
CID 91052950
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 20806516
1-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]urea
CID 70906028
N-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]ethanesulfonamide;iodomethane
CID 158219395
3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 11691369
3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-methylcyclobut-3-ene-1,2-dione
CID 143202425
1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]urea
CID 86699381
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 159674949

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane?
The IUPAC name of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane (CID 158673568) is 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane.
What is the SMILES notation for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane?
The canonical SMILES for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane is C.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NCCC(=O)C3C(=O)OC(C)(C)OC3=O)cc2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(NC(=O)NCCCC3C(=O)OC(C)(C)OC3=O)cc2)C1.
What is the InChIKey of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane?
The InChIKey is IEFWDVVHQVYWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O6.C26H29Cl2N3O5.CH4/c1-26(2)36-23(33)22(24(34)37-26)21(32)8-9-29-25(35)30-16-6-4-14(5-7-16)18-12-31(3)13-19-17(18)10-15(27)11-20(19)28;1-26(2)35-23(32)18(24(33)36-26)5-4-10-29-25(34)30-17-8-6-15(7-9-17)20-13-31(3)14-21-19(20)11-16(27)12-22(21)28;/h4-7,10-11,18,22H,8-9,12-13H2,1-3H3,(H2,29,30,35);6-9,11-12,18,20H,4-5,10,13-14H2,1-3H3,(H2,29,30,34);1H4.
What are the key properties of 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane?
1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane has a molecular weight of 1098.91 g/mol, XLogP of 9.66, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]urea;1-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-3-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)propyl]urea;methane is sourced from PubChem (CID 158673568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).