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

C47H53N3O5 — CID 162827568

IUPAC19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one
SMILESCCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C4CC(=O)c5cc[nH]c5CC#Cc5cc6c(cc54)CCNC6N)c3)c2)CCCC1
InChIInChI=1S/C47H53N3O5/c1-2-3-19-47(20-4-5-21-47)22-15-35(51)12-9-31-11-14-43(53)45(27-31)55-25-18-32-10-13-42(52)40(26-32)39-30-44(54)36-17-24-49-41(36)8-6-7-33-29-38-34(28-37(33)39)16-23-50-46(38)48/h10-11,13-15,17,22,24,26-29,39,46,49-50,52-53H,2-5,8-9,12,16,18-21,23,25,30,48H2,1H3
InChIKeyOGTGXGPHDLWHOT-UHFFFAOYSA-N
MW739.96 g/mol
LogP8.27
Rot. Bonds13

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

19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one (PubChem CID 162827568) has the molecular formula C47H53N3O5 and a molecular weight of 739.96 g/mol. Its IUPAC name is 19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one.

Molecular Properties

Compound Name19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one
PubChem CID162827568
Molecular FormulaC47H53N3O5
Molecular Weight739.96 g/mol
Exact Mass739.40
IUPAC Name19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one
SMILESCCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C4CC(=O)c5cc[nH]c5CC#Cc5cc6c(cc54)CCNC6N)c3)c2)CCCC1
InChIInChI=1S/C47H53N3O5/c1-2-3-19-47(20-4-5-21-47)22-15-35(51)12-9-31-11-14-43(53)45(27-31)55-25-18-32-10-13-42(52)40(26-32)39-30-44(54)36-17-24-49-41(36)8-6-7-33-29-38-34(28-37(33)39)16-23-50-46(38)48/h10-11,13-15,17,22,24,26-29,39,46,49-50,52-53H,2-5,8-9,12,16,18-21,23,25,30,48H2,1H3
InChIKeyOGTGXGPHDLWHOT-UHFFFAOYSA-N
XLogP8.27
TPSA137.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.96
LogP ≤ 58.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one?
The IUPAC name of 19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one (CID 162827568) is 19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one.
What is the SMILES notation for 19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one?
The canonical SMILES for 19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one is CCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C4CC(=O)c5cc[nH]c5CC#Cc5cc6c(cc54)CCNC6N)c3)c2)CCCC1.
What is the InChIKey of 19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one?
The InChIKey is OGTGXGPHDLWHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N3O5/c1-2-3-19-47(20-4-5-21-47)22-15-35(51)12-9-31-11-14-43(53)45(27-31)55-25-18-32-10-13-42(52)40(26-32)39-30-44(54)36-17-24-49-41(36)8-6-7-33-29-38-34(28-37(33)39)16-23-50-46(38)48/h10-11,13-15,17,22,24,26-29,39,46,49-50,52-53H,2-5,8-9,12,16,18-21,23,25,30,48H2,1H3.
What are the key properties of 19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one?
19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one has a molecular weight of 739.96 g/mol, XLogP of 8.27, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one is sourced from PubChem (CID 162827568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).