methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate

C87H84N10O12 — CID 160927224

IUPACmethyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate
SMILESCOC(=O)C(Cc1cc2ccncc2[nH]1)C1CCCN1C(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1.COC(=O)C(Cc1ccc2ccnc(C)c2c1)C1CCCN1C(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1.COC(=O)C(Cc1ccc2ccnc(C)c2c1)C1CCCN1C(=O)c1ccc(-c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/2C30H29N3O4.C27H26N4O4/c1-20-26-18-21(5-6-24(26)11-14-31-20)19-27(30(35)37-2)28-4-3-15-33(28)29(34)25-9-7-22(8-10-25)23-12-16-32(36)17-13-23;1-19-25-16-20(5-6-22(25)13-14-31-19)17-26(30(36)37-2)27-4-3-15-33(27)29(35)23-9-7-21(8-10-23)24-11-12-28(34)32-18-24;1-35-27(33)23(16-22-15-21-8-11-28-17-24(21)29-22)25-3-2-12-31(25)26(32)20-6-4-18(5-7-20)19-9-13-30(34)14-10-19/h5-14,16-18,27-28H,3-4,15,19H2,1-2H3;5-14,16,18,26-27H,3-4,15,17H2,1-2H3,(H,32,34);4-11,13-15,17,23,25,29H,2-3,12,16H2,1H3
InChIKeySSUKPAQYIOUGBM-UHFFFAOYSA-N
MW1461.69 g/mol
LogP12.51
Rot. Bonds18

About methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate

methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate (PubChem CID 160927224) has the molecular formula C87H84N10O12 and a molecular weight of 1461.69 g/mol. Its IUPAC name is methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate
PubChem CID160927224
Molecular FormulaC87H84N10O12
Molecular Weight1461.69 g/mol
Exact Mass1460.63
IUPAC Namemethyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate
SMILESCOC(=O)C(Cc1cc2ccncc2[nH]1)C1CCCN1C(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1.COC(=O)C(Cc1ccc2ccnc(C)c2c1)C1CCCN1C(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1.COC(=O)C(Cc1ccc2ccnc(C)c2c1)C1CCCN1C(=O)c1ccc(-c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/2C30H29N3O4.C27H26N4O4/c1-20-26-18-21(5-6-24(26)11-14-31-20)19-27(30(35)37-2)28-4-3-15-33(28)29(34)25-9-7-22(8-10-25)23-12-16-32(36)17-13-23;1-19-25-16-20(5-6-22(25)13-14-31-19)17-26(30(36)37-2)27-4-3-15-33(27)29(35)23-9-7-21(8-10-23)24-11-12-28(34)32-18-24;1-35-27(33)23(16-22-15-21-8-11-28-17-24(21)29-22)25-3-2-12-31(25)26(32)20-6-4-18(5-7-20)19-9-13-30(34)14-10-19/h5-14,16-18,27-28H,3-4,15,19H2,1-2H3;5-14,16,18,26-27H,3-4,15,17H2,1-2H3,(H,32,34);4-11,13-15,17,23,25,29H,2-3,12,16H2,1H3
InChIKeySSUKPAQYIOUGBM-UHFFFAOYSA-N
XLogP12.51
TPSA281.03 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.69
LogP ≤ 512.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate?
The IUPAC name of methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate (CID 160927224) is methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate.
What is the SMILES notation for methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate?
The canonical SMILES for methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate is COC(=O)C(Cc1cc2ccncc2[nH]1)C1CCCN1C(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1.COC(=O)C(Cc1ccc2ccnc(C)c2c1)C1CCCN1C(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1.COC(=O)C(Cc1ccc2ccnc(C)c2c1)C1CCCN1C(=O)c1ccc(-c2ccc(=O)[nH]c2)cc1.
What is the InChIKey of methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate?
The InChIKey is SSUKPAQYIOUGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H29N3O4.C27H26N4O4/c1-20-26-18-21(5-6-24(26)11-14-31-20)19-27(30(35)37-2)28-4-3-15-33(28)29(34)25-9-7-22(8-10-25)23-12-16-32(36)17-13-23;1-19-25-16-20(5-6-22(25)13-14-31-19)17-26(30(36)37-2)27-4-3-15-33(27)29(35)23-9-7-21(8-10-23)24-11-12-28(34)32-18-24;1-35-27(33)23(16-22-15-21-8-11-28-17-24(21)29-22)25-3-2-12-31(25)26(32)20-6-4-18(5-7-20)19-9-13-30(34)14-10-19/h5-14,16-18,27-28H,3-4,15,19H2,1-2H3;5-14,16,18,26-27H,3-4,15,17H2,1-2H3,(H,32,34);4-11,13-15,17,23,25,29H,2-3,12,16H2,1H3.
What are the key properties of methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate?
methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate has a molecular weight of 1461.69 g/mol, XLogP of 12.51, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 3-(1-methylisoquinolin-7-yl)-2-[1-[4-(6-oxo-1H-pyridin-3-yl)benzoyl]pyrrolidin-2-yl]propanoate;methyl 2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propanoate is sourced from PubChem (CID 160927224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).