2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide

C37H46ClN5O5 — CID 58438303

IUPAC2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(CC(N)=O)CC(N)=O)CC3)cc1)C(=O)C2
InChIInChI=1S/C37H46ClN5O5/c1-23(2)48-33-19-31-26(17-32(33)47-4)18-36(46)43(37(31)25-7-9-27(38)10-8-25)30-15-13-28(14-16-30)41(3)20-24-5-11-29(12-6-24)42(21-34(39)44)22-35(40)45/h7-10,13-17,19,23-24,29,37H,5-6,11-12,18,20-22H2,1-4H3,(H2,39,44)(H2,40,45)/t24?,29?,37-/m0/s1
InChIKeyIWXOKKNAMZZBTO-PPGOQKCKSA-N
MW676.26 g/mol
LogP5.08
Rot. Bonds13

About 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide

2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide (PubChem CID 58438303) has the molecular formula C37H46ClN5O5 and a molecular weight of 676.26 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide
PubChem CID58438303
Molecular FormulaC37H46ClN5O5
Molecular Weight676.26 g/mol
Exact Mass675.32
IUPAC Name2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(CC(N)=O)CC(N)=O)CC3)cc1)C(=O)C2
InChIInChI=1S/C37H46ClN5O5/c1-23(2)48-33-19-31-26(17-32(33)47-4)18-36(46)43(37(31)25-7-9-27(38)10-8-25)30-15-13-28(14-16-30)41(3)20-24-5-11-29(12-6-24)42(21-34(39)44)22-35(40)45/h7-10,13-17,19,23-24,29,37H,5-6,11-12,18,20-22H2,1-4H3,(H2,39,44)(H2,40,45)/t24?,29?,37-/m0/s1
InChIKeyIWXOKKNAMZZBTO-PPGOQKCKSA-N
XLogP5.08
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.26
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide (CID 58438303) is 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(CC(N)=O)CC(N)=O)CC3)cc1)C(=O)C2.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide?
The InChIKey is IWXOKKNAMZZBTO-PPGOQKCKSA-N. The full InChI is InChI=1S/C37H46ClN5O5/c1-23(2)48-33-19-31-26(17-32(33)47-4)18-36(46)43(37(31)25-7-9-27(38)10-8-25)30-15-13-28(14-16-30)41(3)20-24-5-11-29(12-6-24)42(21-34(39)44)22-35(40)45/h7-10,13-17,19,23-24,29,37H,5-6,11-12,18,20-22H2,1-4H3,(H2,39,44)(H2,40,45)/t24?,29?,37-/m0/s1.
What are the key properties of 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide?
2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide has a molecular weight of 676.26 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide is sourced from PubChem (CID 58438303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).