1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

C39H46N4O5 — CID 163119393

IUPAC1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c5c3C(CCC5CNC4N)C3=C4CN2C=C4N=C3)c1
InChIInChI=1S/C39H46N4O5/c1-2-3-4-6-25(44)18-26(45)12-9-23-10-16-34(47)35(17-23)48-36-8-5-7-33(46)28-14-15-29-37-24(19-42-39(29)40)11-13-27(38(28)37)30-20-41-32-22-43(36)21-31(30)32/h10,14-17,20,22,24-25,27,33,36,39,42,44,46-47H,2-4,6,8-9,11-13,18-19,21,40H2,1H3
InChIKeyAZEGIDDCMVHEEC-UHFFFAOYSA-N
MW650.82 g/mol
LogP5.13
Rot. Bonds11

About 1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one

1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (PubChem CID 163119393) has the molecular formula C39H46N4O5 and a molecular weight of 650.82 g/mol. Its IUPAC name is 1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.

Molecular Properties

Compound Name1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
PubChem CID163119393
Molecular FormulaC39H46N4O5
Molecular Weight650.82 g/mol
Exact Mass650.35
IUPAC Name1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c5c3C(CCC5CNC4N)C3=C4CN2C=C4N=C3)c1
InChIInChI=1S/C39H46N4O5/c1-2-3-4-6-25(44)18-26(45)12-9-23-10-16-34(47)35(17-23)48-36-8-5-7-33(46)28-14-15-29-37-24(19-42-39(29)40)11-13-27(38(28)37)30-20-41-32-22-43(36)21-31(30)32/h10,14-17,20,22,24-25,27,33,36,39,42,44,46-47H,2-4,6,8-9,11-13,18-19,21,40H2,1H3
InChIKeyAZEGIDDCMVHEEC-UHFFFAOYSA-N
XLogP5.13
TPSA140.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The IUPAC name of 1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one (CID 163119393) is 1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one.
What is the SMILES notation for 1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The canonical SMILES for 1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is CCCCCC(O)CC(=O)CCc1ccc(O)c(OC2CC#CC(O)c3ccc4c5c3C(CCC5CNC4N)C3=C4CN2C=C4N=C3)c1.
What is the InChIKey of 1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
The InChIKey is AZEGIDDCMVHEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O5/c1-2-3-4-6-25(44)18-26(45)12-9-23-10-16-34(47)35(17-23)48-36-8-5-7-33(46)28-14-15-29-37-24(19-42-39(29)40)11-13-27(38(28)37)30-20-41-32-22-43(36)21-31(30)32/h10,14-17,20,22,24-25,27,33,36,39,42,44,46-47H,2-4,6,8-9,11-13,18-19,21,40H2,1H3.
What are the key properties of 1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one?
1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one has a molecular weight of 650.82 g/mol, XLogP of 5.13, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(18-amino-13-hydroxy-4,8,19-triazahexacyclo[15.6.2.15,8.02,6.014,24.021,25]hexacosa-2(6),3,5(26),14(24),15,17(25)-hexaen-11-yn-9-yl)oxy]-4-hydroxyphenyl]-5-hydroxydecan-3-one is sourced from PubChem (CID 163119393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).