19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate

C47H50N3O6- — CID 162795023

IUPAC19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate
SMILESCCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C4CC([O-])=C5C=CN=C5CC#Cc5cc6c(cc54)C=CNC6N)c3)c2)CCC(O)C1
InChIInChI=1S/C47H51N3O6/c1-2-3-18-47(20-14-35(52)29-47)19-13-34(51)10-7-30-9-12-43(54)45(25-30)56-23-17-31-8-11-42(53)40(24-31)39-28-44(55)36-16-22-49-41(36)6-4-5-32-27-38-33(26-37(32)39)15-21-50-46(38)48/h8-9,11-13,15-16,19,21-22,24-27,35,39,46,50,52-55H,2-3,6-7,10,14,17-18,20,23,28-29,48H2,1H3/p-1
InChIKeyQCOPFYZHXFSDKG-UHFFFAOYSA-M
MW752.93 g/mol
LogP6.89
Rot. Bonds13

About 19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate

19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate (PubChem CID 162795023) has the molecular formula C47H50N3O6- and a molecular weight of 752.93 g/mol. Its IUPAC name is 19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate.

Molecular Properties

Compound Name19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate
PubChem CID162795023
Molecular FormulaC47H50N3O6-
Molecular Weight752.93 g/mol
Exact Mass752.37
IUPAC Name19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate
SMILESCCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C4CC([O-])=C5C=CN=C5CC#Cc5cc6c(cc54)C=CNC6N)c3)c2)CCC(O)C1
InChIInChI=1S/C47H51N3O6/c1-2-3-18-47(20-14-35(52)29-47)19-13-34(51)10-7-30-9-12-43(54)45(25-30)56-23-17-31-8-11-42(53)40(24-31)39-28-44(55)36-16-22-49-41(36)6-4-5-32-27-38-33(26-37(32)39)15-21-50-46(38)48/h8-9,11-13,15-16,19,21-22,24-27,35,39,46,50,52-55H,2-3,6-7,10,14,17-18,20,23,28-29,48H2,1H3/p-1
InChIKeyQCOPFYZHXFSDKG-UHFFFAOYSA-M
XLogP6.89
TPSA160.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.93
LogP ≤ 56.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate?
The IUPAC name of 19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate (CID 162795023) is 19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate.
What is the SMILES notation for 19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate?
The canonical SMILES for 19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate is CCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C4CC([O-])=C5C=CN=C5CC#Cc5cc6c(cc54)C=CNC6N)c3)c2)CCC(O)C1.
What is the InChIKey of 19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate?
The InChIKey is QCOPFYZHXFSDKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H51N3O6/c1-2-3-18-47(20-14-35(52)29-47)19-13-34(51)10-7-30-9-12-43(54)45(25-30)56-23-17-31-8-11-42(53)40(24-31)39-28-44(55)36-16-22-49-41(36)6-4-5-32-27-38-33(26-37(32)39)15-21-50-46(38)48/h8-9,11-13,15-16,19,21-22,24-27,35,39,46,50,52-55H,2-3,6-7,10,14,17-18,20,23,28-29,48H2,1H3/p-1.
What are the key properties of 19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate?
19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate has a molecular weight of 752.93 g/mol, XLogP of 6.89, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-12-[5-[2-[5-[5-(1-butyl-3-hydroxycyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,16,20-heptaen-2-yn-10-olate is sourced from PubChem (CID 162795023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).