[4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid

C19H23BrN2O5 — CID 175701735

IUPAC[4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid
SMILESCc1c2c(c(Br)c3c1C(=O)NCC3)OC(C)(C1CCC(NC(=O)O)CC1)O2
InChIInChI=1S/C19H23BrN2O5/c1-9-13-12(7-8-21-17(13)23)14(20)16-15(9)26-19(2,27-16)10-3-5-11(6-4-10)22-18(24)25/h10-11,22H,3-8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyICPRYSWGWQCWPI-UHFFFAOYSA-N
MW439.31 g/mol
LogP3.36
Rot. Bonds2

About [4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid

[4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid (PubChem CID 175701735) has the molecular formula C19H23BrN2O5 and a molecular weight of 439.31 g/mol. Its IUPAC name is [4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid
PubChem CID175701735
Molecular FormulaC19H23BrN2O5
Molecular Weight439.31 g/mol
Exact Mass438.08
IUPAC Name[4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid
SMILESCc1c2c(c(Br)c3c1C(=O)NCC3)OC(C)(C1CCC(NC(=O)O)CC1)O2
InChIInChI=1S/C19H23BrN2O5/c1-9-13-12(7-8-21-17(13)23)14(20)16-15(9)26-19(2,27-16)10-3-5-11(6-4-10)22-18(24)25/h10-11,22H,3-8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyICPRYSWGWQCWPI-UHFFFAOYSA-N
XLogP3.36
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid?
The IUPAC name of [4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid (CID 175701735) is [4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid.
What is the SMILES notation for [4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid?
The canonical SMILES for [4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid is Cc1c2c(c(Br)c3c1C(=O)NCC3)OC(C)(C1CCC(NC(=O)O)CC1)O2.
What is the InChIKey of [4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid?
The InChIKey is ICPRYSWGWQCWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O5/c1-9-13-12(7-8-21-17(13)23)14(20)16-15(9)26-19(2,27-16)10-3-5-11(6-4-10)22-18(24)25/h10-11,22H,3-8H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of [4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid?
[4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid has a molecular weight of 439.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-bromo-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]carbamic acid is sourced from PubChem (CID 175701735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).