[1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid

C27H34N4O5 — CID 87941070

IUPAC[1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCONC(=O)Nc1ccc2c(=O)n(CC(C)C)c(C(NC(=O)O)C(C)(C)C)c(-c3ccccc3)c2c1
InChIInChI=1S/C27H34N4O5/c1-16(2)15-31-22(23(27(3,4)5)29-26(34)35)21(17-10-8-7-9-11-17)20-14-18(28-25(33)30-36-6)12-13-19(20)24(31)32/h7-14,16,23,29H,15H2,1-6H3,(H,34,35)(H2,28,30,33)
InChIKeyNPCKJAIASMWZBR-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.36
Rot. Bonds7

About [1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid

[1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 87941070) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is [1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID87941070
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name[1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCONC(=O)Nc1ccc2c(=O)n(CC(C)C)c(C(NC(=O)O)C(C)(C)C)c(-c3ccccc3)c2c1
InChIInChI=1S/C27H34N4O5/c1-16(2)15-31-22(23(27(3,4)5)29-26(34)35)21(17-10-8-7-9-11-17)20-14-18(28-25(33)30-36-6)12-13-19(20)24(31)32/h7-14,16,23,29H,15H2,1-6H3,(H,34,35)(H2,28,30,33)
InChIKeyNPCKJAIASMWZBR-UHFFFAOYSA-N
XLogP5.36
TPSA121.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid (CID 87941070) is [1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid is CONC(=O)Nc1ccc2c(=O)n(CC(C)C)c(C(NC(=O)O)C(C)(C)C)c(-c3ccccc3)c2c1.
What is the InChIKey of [1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is NPCKJAIASMWZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-16(2)15-31-22(23(27(3,4)5)29-26(34)35)21(17-10-8-7-9-11-17)20-14-18(28-25(33)30-36-6)12-13-19(20)24(31)32/h7-14,16,23,29H,15H2,1-6H3,(H,34,35)(H2,28,30,33).
What are the key properties of [1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 494.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 87941070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).