3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid

C49H48N2O7 — CID 166731044

IUPAC3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid
SMILESCOc1cc2c3c(c4c(c2cc1N1CCCC(CCC(=O)O)/C1=C/C(=O)O)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3
InChIInChI=1S/C49H48N2O7/c1-48(2)39-14-8-7-13-35(39)45-37-28-41(51-23-9-10-31(15-20-43(52)53)40(51)30-44(54)55)42(56-3)29-38(37)47-36(46(45)48)21-22-49(58-47,32-11-5-4-6-12-32)33-16-18-34(19-17-33)50-24-26-57-27-25-50/h4-8,11-14,16-19,21-22,28-31H,9-10,15,20,23-27H2,1-3H3,(H,52,53)(H,54,55)/b40-30-
InChIKeyDAYPNANDXMGIIG-DFGGBBJBSA-N
MW776.93 g/mol
LogP9.39
Rot. Bonds9

About 3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid

3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid (PubChem CID 166731044) has the molecular formula C49H48N2O7 and a molecular weight of 776.93 g/mol. Its IUPAC name is 3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid
PubChem CID166731044
Molecular FormulaC49H48N2O7
Molecular Weight776.93 g/mol
Exact Mass776.35
IUPAC Name3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid
SMILESCOc1cc2c3c(c4c(c2cc1N1CCCC(CCC(=O)O)/C1=C/C(=O)O)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3
InChIInChI=1S/C49H48N2O7/c1-48(2)39-14-8-7-13-35(39)45-37-28-41(51-23-9-10-31(15-20-43(52)53)40(51)30-44(54)55)42(56-3)29-38(37)47-36(46(45)48)21-22-49(58-47,32-11-5-4-6-12-32)33-16-18-34(19-17-33)50-24-26-57-27-25-50/h4-8,11-14,16-19,21-22,28-31H,9-10,15,20,23-27H2,1-3H3,(H,52,53)(H,54,55)/b40-30-
InChIKeyDAYPNANDXMGIIG-DFGGBBJBSA-N
XLogP9.39
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid (CID 166731044) is 3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid is COc1cc2c3c(c4c(c2cc1N1CCCC(CCC(=O)O)/C1=C/C(=O)O)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3.
What is the InChIKey of 3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid?
The InChIKey is DAYPNANDXMGIIG-DFGGBBJBSA-N. The full InChI is InChI=1S/C49H48N2O7/c1-48(2)39-14-8-7-13-35(39)45-37-28-41(51-23-9-10-31(15-20-43(52)53)40(51)30-44(54)55)42(56-3)29-38(37)47-36(46(45)48)21-22-49(58-47,32-11-5-4-6-12-32)33-16-18-34(19-17-33)50-24-26-57-27-25-50/h4-8,11-14,16-19,21-22,28-31H,9-10,15,20,23-27H2,1-3H3,(H,52,53)(H,54,55)/b40-30-.
What are the key properties of 3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid?
3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid has a molecular weight of 776.93 g/mol, XLogP of 9.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(carboxymethylidene)-1-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 166731044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).