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

C47H57ClN4O7 — CID 58437661

IUPACmethyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate
SMILESCOC(=O)CN(CCCNC(=O)OCc1ccccc1)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C47H57ClN4O7/c1-32(2)59-43-28-41-36(26-42(43)56-4)27-44(53)52(46(41)35-14-16-37(48)17-15-35)40-22-20-38(21-23-40)50(3)29-33-12-18-39(19-13-33)51(30-45(54)57-5)25-9-24-49-47(55)58-31-34-10-7-6-8-11-34/h6-8,10-11,14-17,20-23,26,28,32-33,39,46H,9,12-13,18-19,24-25,27,29-31H2,1-5H3,(H,49,55)/t33?,39?,46-/m0/s1
InChIKeyKGQBTYJSRHDPOY-IZLYSWQRSA-N
MW825.45 g/mol
LogP8.60
Rot. Bonds17

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

methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate (PubChem CID 58437661) has the molecular formula C47H57ClN4O7 and a molecular weight of 825.45 g/mol. Its IUPAC name is methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate
PubChem CID58437661
Molecular FormulaC47H57ClN4O7
Molecular Weight825.45 g/mol
Exact Mass824.39
IUPAC Namemethyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate
SMILESCOC(=O)CN(CCCNC(=O)OCc1ccccc1)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C47H57ClN4O7/c1-32(2)59-43-28-41-36(26-42(43)56-4)27-44(53)52(46(41)35-14-16-37(48)17-15-35)40-22-20-38(21-23-40)50(3)29-33-12-18-39(19-13-33)51(30-45(54)57-5)25-9-24-49-47(55)58-31-34-10-7-6-8-11-34/h6-8,10-11,14-17,20-23,26,28,32-33,39,46H,9,12-13,18-19,24-25,27,29-31H2,1-5H3,(H,49,55)/t33?,39?,46-/m0/s1
InChIKeyKGQBTYJSRHDPOY-IZLYSWQRSA-N
XLogP8.60
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.45
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate (CID 58437661) is methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate is COC(=O)CN(CCCNC(=O)OCc1ccccc1)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate?
The InChIKey is KGQBTYJSRHDPOY-IZLYSWQRSA-N. The full InChI is InChI=1S/C47H57ClN4O7/c1-32(2)59-43-28-41-36(26-42(43)56-4)27-44(53)52(46(41)35-14-16-37(48)17-15-35)40-22-20-38(21-23-40)50(3)29-33-12-18-39(19-13-33)51(30-45(54)57-5)25-9-24-49-47(55)58-31-34-10-7-6-8-11-34/h6-8,10-11,14-17,20-23,26,28,32-33,39,46H,9,12-13,18-19,24-25,27,29-31H2,1-5H3,(H,49,55)/t33?,39?,46-/m0/s1.
What are the key properties of methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate?
methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate has a molecular weight of 825.45 g/mol, XLogP of 8.60, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]acetate is sourced from PubChem (CID 58437661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).