2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate

C32H34N4O4 — CID 74222658

IUPAC2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate
SMILESCOCCOC(=O)c1cccc(C(=O)Nc2cccc(CN3CCC(Nc4cccc5cnccc45)CC3)c2)c1
InChIInChI=1S/C32H34N4O4/c1-39-17-18-40-32(38)25-7-3-6-24(20-25)31(37)35-28-9-2-5-23(19-28)22-36-15-12-27(13-16-36)34-30-10-4-8-26-21-33-14-11-29(26)30/h2-11,14,19-21,27,34H,12-13,15-18,22H2,1H3,(H,35,37)
InChIKeyOLHOPQXRXZRQBU-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.37
Rot. Bonds10

About 2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate

2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate (PubChem CID 74222658) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate
PubChem CID74222658
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate
SMILESCOCCOC(=O)c1cccc(C(=O)Nc2cccc(CN3CCC(Nc4cccc5cnccc45)CC3)c2)c1
InChIInChI=1S/C32H34N4O4/c1-39-17-18-40-32(38)25-7-3-6-24(20-25)31(37)35-28-9-2-5-23(19-28)22-36-15-12-27(13-16-36)34-30-10-4-8-26-21-33-14-11-29(26)30/h2-11,14,19-21,27,34H,12-13,15-18,22H2,1H3,(H,35,37)
InChIKeyOLHOPQXRXZRQBU-UHFFFAOYSA-N
XLogP5.37
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate 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 2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate?
The IUPAC name of 2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate (CID 74222658) is 2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for 2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for 2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate is COCCOC(=O)c1cccc(C(=O)Nc2cccc(CN3CCC(Nc4cccc5cnccc45)CC3)c2)c1.
What is the InChIKey of 2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate?
The InChIKey is OLHOPQXRXZRQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-39-17-18-40-32(38)25-7-3-6-24(20-25)31(37)35-28-9-2-5-23(19-28)22-36-15-12-27(13-16-36)34-30-10-4-8-26-21-33-14-11-29(26)30/h2-11,14,19-21,27,34H,12-13,15-18,22H2,1H3,(H,35,37).
What are the key properties of 2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate?
2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate has a molecular weight of 538.65 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[[3-[[4-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 74222658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).