7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline

C24H27BrClN3O5S — CID 69275188

IUPAC7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline
SMILESCC(C)(C)OC(=O)N(CCOc1ccc(Cl)cc1)CCN(c1cc(Br)cc2cnccc12)S(=O)O
InChIInChI=1S/C24H27BrClN3O5S/c1-24(2,3)34-23(30)28(12-13-33-20-6-4-19(26)5-7-20)10-11-29(35(31)32)22-15-18(25)14-17-16-27-9-8-21(17)22/h4-9,14-16H,10-13H2,1-3H3,(H,31,32)
InChIKeyOSDMHHADPQSFPK-UHFFFAOYSA-N
MW584.92 g/mol
LogP5.91
Rot. Bonds9

About 7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline

7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline (PubChem CID 69275188) has the molecular formula C24H27BrClN3O5S and a molecular weight of 584.92 g/mol. Its IUPAC name is 7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline.

Molecular Properties

Compound Name7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline
PubChem CID69275188
Molecular FormulaC24H27BrClN3O5S
Molecular Weight584.92 g/mol
Exact Mass583.05
IUPAC Name7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline
SMILESCC(C)(C)OC(=O)N(CCOc1ccc(Cl)cc1)CCN(c1cc(Br)cc2cnccc12)S(=O)O
InChIInChI=1S/C24H27BrClN3O5S/c1-24(2,3)34-23(30)28(12-13-33-20-6-4-19(26)5-7-20)10-11-29(35(31)32)22-15-18(25)14-17-16-27-9-8-21(17)22/h4-9,14-16H,10-13H2,1-3H3,(H,31,32)
InChIKeyOSDMHHADPQSFPK-UHFFFAOYSA-N
XLogP5.91
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.92
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline?
The IUPAC name of 7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline (CID 69275188) is 7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline.
What is the SMILES notation for 7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline?
The canonical SMILES for 7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline is CC(C)(C)OC(=O)N(CCOc1ccc(Cl)cc1)CCN(c1cc(Br)cc2cnccc12)S(=O)O.
What is the InChIKey of 7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline?
The InChIKey is OSDMHHADPQSFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClN3O5S/c1-24(2,3)34-23(30)28(12-13-33-20-6-4-19(26)5-7-20)10-11-29(35(31)32)22-15-18(25)14-17-16-27-9-8-21(17)22/h4-9,14-16H,10-13H2,1-3H3,(H,31,32).
What are the key properties of 7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline?
7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline has a molecular weight of 584.92 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[2-[2-(4-chlorophenoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-sulfinoamino]isoquinoline is sourced from PubChem (CID 69275188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).