1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate

C31H33N5O6 — CID 86279237

IUPAC1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3nccc4ccccc34)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C31H33N5O6/c1-4-40-31(39)42-20(2)41-30(38)27-26(19-34-35(27)3)22-11-13-23(14-12-22)29(37)36(24-9-7-16-32-18-24)28-25-10-6-5-8-21(25)15-17-33-28/h5-6,8,10-15,17,19-20,24,32H,4,7,9,16,18H2,1-3H3/t20?,24-/m1/s1
InChIKeyGUIMPLSJKSABFQ-PIFIWZBESA-N
MW571.63 g/mol
LogP4.71
Rot. Bonds8

About 1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate

1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate (PubChem CID 86279237) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
PubChem CID86279237
Molecular FormulaC31H33N5O6
Molecular Weight571.63 g/mol
Exact Mass571.24
IUPAC Name1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3nccc4ccccc34)[C@@H]3CCCNC3)cc2)cnn1C
InChIInChI=1S/C31H33N5O6/c1-4-40-31(39)42-20(2)41-30(38)27-26(19-34-35(27)3)22-11-13-23(14-12-22)29(37)36(24-9-7-16-32-18-24)28-25-10-6-5-8-21(25)15-17-33-28/h5-6,8,10-15,17,19-20,24,32H,4,7,9,16,18H2,1-3H3/t20?,24-/m1/s1
InChIKeyGUIMPLSJKSABFQ-PIFIWZBESA-N
XLogP4.71
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate 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 1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of 1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate (CID 86279237) is 1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for 1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)OC(C)OC(=O)c1c(-c2ccc(C(=O)N(c3nccc4ccccc34)[C@@H]3CCCNC3)cc2)cnn1C.
What is the InChIKey of 1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is GUIMPLSJKSABFQ-PIFIWZBESA-N. The full InChI is InChI=1S/C31H33N5O6/c1-4-40-31(39)42-20(2)41-30(38)27-26(19-34-35(27)3)22-11-13-23(14-12-22)29(37)36(24-9-7-16-32-18-24)28-25-10-6-5-8-21(25)15-17-33-28/h5-6,8,10-15,17,19-20,24,32H,4,7,9,16,18H2,1-3H3/t20?,24-/m1/s1.
What are the key properties of 1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate?
1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 571.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl 4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 86279237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).