[4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid

C34H37N3O4S — CID 87799619

IUPAC[4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESCCCCOc1c(CN(CC2c3ccccc3-c3ccccc32)C(=O)O)n(CC(C)C)c(=O)c2ccc(C(N)=S)cc12
InChIInChI=1S/C34H37N3O4S/c1-4-5-16-41-31-28-17-22(32(35)42)14-15-27(28)33(38)37(18-21(2)3)30(31)20-36(34(39)40)19-29-25-12-8-6-10-23(25)24-11-7-9-13-26(24)29/h6-15,17,21,29H,4-5,16,18-20H2,1-3H3,(H2,35,42)(H,39,40)
InChIKeyKOUFVGKAFWCMGP-UHFFFAOYSA-N
MW583.75 g/mol
LogP6.76
Rot. Bonds11

About [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid

[4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid (PubChem CID 87799619) has the molecular formula C34H37N3O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid
PubChem CID87799619
Molecular FormulaC34H37N3O4S
Molecular Weight583.75 g/mol
Exact Mass583.25
IUPAC Name[4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid
SMILESCCCCOc1c(CN(CC2c3ccccc3-c3ccccc32)C(=O)O)n(CC(C)C)c(=O)c2ccc(C(N)=S)cc12
InChIInChI=1S/C34H37N3O4S/c1-4-5-16-41-31-28-17-22(32(35)42)14-15-27(28)33(38)37(18-21(2)3)30(31)20-36(34(39)40)19-29-25-12-8-6-10-23(25)24-11-7-9-13-26(24)29/h6-15,17,21,29H,4-5,16,18-20H2,1-3H3,(H2,35,42)(H,39,40)
InChIKeyKOUFVGKAFWCMGP-UHFFFAOYSA-N
XLogP6.76
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid?
The IUPAC name of [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid (CID 87799619) is [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid.
What is the SMILES notation for [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid?
The canonical SMILES for [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid is CCCCOc1c(CN(CC2c3ccccc3-c3ccccc32)C(=O)O)n(CC(C)C)c(=O)c2ccc(C(N)=S)cc12.
What is the InChIKey of [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid?
The InChIKey is KOUFVGKAFWCMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4S/c1-4-5-16-41-31-28-17-22(32(35)42)14-15-27(28)33(38)37(18-21(2)3)30(31)20-36(34(39)40)19-29-25-12-8-6-10-23(25)24-11-7-9-13-26(24)29/h6-15,17,21,29H,4-5,16,18-20H2,1-3H3,(H2,35,42)(H,39,40).
What are the key properties of [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid?
[4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid has a molecular weight of 583.75 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butoxy-6-carbamothioyl-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl-(9H-fluoren-9-ylmethyl)carbamic acid is sourced from PubChem (CID 87799619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).