2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid

C23H23ClN2O4 — CID 118326236

IUPAC2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid
SMILESCCOc1ncc(C)c2c(C(=O)c3ccc(C(C)(C)NC(=O)O)cc3Cl)cccc12
InChIInChI=1S/C23H23ClN2O4/c1-5-30-21-17-8-6-7-16(19(17)13(2)12-25-21)20(27)15-10-9-14(11-18(15)24)23(3,4)26-22(28)29/h6-12,26H,5H2,1-4H3,(H,28,29)
InChIKeyUOBKVILOYCMDPN-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.33
Rot. Bonds6

About 2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid

2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid (PubChem CID 118326236) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid
PubChem CID118326236
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid
SMILESCCOc1ncc(C)c2c(C(=O)c3ccc(C(C)(C)NC(=O)O)cc3Cl)cccc12
InChIInChI=1S/C23H23ClN2O4/c1-5-30-21-17-8-6-7-16(19(17)13(2)12-25-21)20(27)15-10-9-14(11-18(15)24)23(3,4)26-22(28)29/h6-12,26H,5H2,1-4H3,(H,28,29)
InChIKeyUOBKVILOYCMDPN-UHFFFAOYSA-N
XLogP5.33
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid (CID 118326236) is 2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid is CCOc1ncc(C)c2c(C(=O)c3ccc(C(C)(C)NC(=O)O)cc3Cl)cccc12.
What is the InChIKey of 2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid?
The InChIKey is UOBKVILOYCMDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-5-30-21-17-8-6-7-16(19(17)13(2)12-25-21)20(27)15-10-9-14(11-18(15)24)23(3,4)26-22(28)29/h6-12,26H,5H2,1-4H3,(H,28,29).
What are the key properties of 2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid?
2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid has a molecular weight of 426.90 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 118326236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).