3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate

C41H49N3O6 — CID 54025400

IUPAC3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)C[C@H]1Cc2ccccc2CN1C(=O)CN(CCc1ccccc1)C(=O)[C@H]1Cc2ccccc2N1C(=O)OCCCC1CCCCC1
InChIInChI=1S/C41H49N3O6/c1-49-39(46)27-35-25-32-18-8-9-20-34(32)28-43(35)38(45)29-42(23-22-31-15-6-3-7-16-31)40(47)37-26-33-19-10-11-21-36(33)44(37)41(48)50-24-12-17-30-13-4-2-5-14-30/h3,6-11,15-16,18-21,30,35,37H,2,4-5,12-14,17,22-29H2,1H3/t35-,37-/m1/s1
InChIKeyLBUWXAUQGWFLIC-ZEEKBPLESA-N
MW679.86 g/mol
LogP6.50
Rot. Bonds12

About 3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate

3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 54025400) has the molecular formula C41H49N3O6 and a molecular weight of 679.86 g/mol. Its IUPAC name is 3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID54025400
Molecular FormulaC41H49N3O6
Molecular Weight679.86 g/mol
Exact Mass679.36
IUPAC Name3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)C[C@H]1Cc2ccccc2CN1C(=O)CN(CCc1ccccc1)C(=O)[C@H]1Cc2ccccc2N1C(=O)OCCCC1CCCCC1
InChIInChI=1S/C41H49N3O6/c1-49-39(46)27-35-25-32-18-8-9-20-34(32)28-43(35)38(45)29-42(23-22-31-15-6-3-7-16-31)40(47)37-26-33-19-10-11-21-36(33)44(37)41(48)50-24-12-17-30-13-4-2-5-14-30/h3,6-11,15-16,18-21,30,35,37H,2,4-5,12-14,17,22-29H2,1H3/t35-,37-/m1/s1
InChIKeyLBUWXAUQGWFLIC-ZEEKBPLESA-N
XLogP6.50
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of 3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 54025400) is 3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for 3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for 3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate is COC(=O)C[C@H]1Cc2ccccc2CN1C(=O)CN(CCc1ccccc1)C(=O)[C@H]1Cc2ccccc2N1C(=O)OCCCC1CCCCC1.
What is the InChIKey of 3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is LBUWXAUQGWFLIC-ZEEKBPLESA-N. The full InChI is InChI=1S/C41H49N3O6/c1-49-39(46)27-35-25-32-18-8-9-20-34(32)28-43(35)38(45)29-42(23-22-31-15-6-3-7-16-31)40(47)37-26-33-19-10-11-21-36(33)44(37)41(48)50-24-12-17-30-13-4-2-5-14-30/h3,6-11,15-16,18-21,30,35,37H,2,4-5,12-14,17,22-29H2,1H3/t35-,37-/m1/s1.
What are the key properties of 3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 679.86 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropyl (2R)-2-[[2-[(3R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-(2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 54025400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).