dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate

C53H45N5O11 — CID 16658286

IUPACdimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
SMILESCOC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCN6C(=O)c7cccc8cccc(c78)C6=O)C(=O)[C@H]45)[C@@H]31)[C@H]1[C@H]3C[C@H]([C@H]4C(=O)N(CCNc5c6ccccc6nc6ccccc56)C(=O)[C@@H]34)[C@H]12
InChIInChI=1S/C53H45N5O11/c1-67-50(65)52-39-28-21-29(36-35(28)46(61)56(47(36)62)18-17-54-43-24-11-3-5-15-32(24)55-33-16-6-4-12-25(33)43)40(39)53(69-52,51(66)68-2)42-31-22-30(41(42)52)37-38(31)49(64)58(48(37)63)20-19-57-44(59)26-13-7-9-23-10-8-14-27(34(23)26)45(57)60/h3-16,28-31,35-42H,17-22H2,1-2H3,(H,54,55)/t28-,29+,30+,31-,35-,36+,37+,38-,39-,40+,41+,42-,52-,53+
InChIKeyUTKNGMAHLZJUHN-XTILJYFWSA-N
MW927.97 g/mol
LogP4.08
Rot. Bonds9

About dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate

dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate (PubChem CID 16658286) has the molecular formula C53H45N5O11 and a molecular weight of 927.97 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
PubChem CID16658286
Molecular FormulaC53H45N5O11
Molecular Weight927.97 g/mol
Exact Mass927.31
IUPAC Namedimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
SMILESCOC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCN6C(=O)c7cccc8cccc(c78)C6=O)C(=O)[C@H]45)[C@@H]31)[C@H]1[C@H]3C[C@H]([C@H]4C(=O)N(CCNc5c6ccccc6nc6ccccc56)C(=O)[C@@H]34)[C@H]12
InChIInChI=1S/C53H45N5O11/c1-67-50(65)52-39-28-21-29(36-35(28)46(61)56(47(36)62)18-17-54-43-24-11-3-5-15-32(24)55-33-16-6-4-12-25(33)43)40(39)53(69-52,51(66)68-2)42-31-22-30(41(42)52)37-38(31)49(64)58(48(37)63)20-19-57-44(59)26-13-7-9-23-10-8-14-27(34(23)26)45(57)60/h3-16,28-31,35-42H,17-22H2,1-2H3,(H,54,55)/t28-,29+,30+,31-,35-,36+,37+,38-,39-,40+,41+,42-,52-,53+
InChIKeyUTKNGMAHLZJUHN-XTILJYFWSA-N
XLogP4.08
TPSA198.89 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.97
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate (CID 16658286) is dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate is COC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCN6C(=O)c7cccc8cccc(c78)C6=O)C(=O)[C@H]45)[C@@H]31)[C@H]1[C@H]3C[C@H]([C@H]4C(=O)N(CCNc5c6ccccc6nc6ccccc56)C(=O)[C@@H]34)[C@H]12.
What is the InChIKey of dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
The InChIKey is UTKNGMAHLZJUHN-XTILJYFWSA-N. The full InChI is InChI=1S/C53H45N5O11/c1-67-50(65)52-39-28-21-29(36-35(28)46(61)56(47(36)62)18-17-54-43-24-11-3-5-15-32(24)55-33-16-6-4-12-25(33)43)40(39)53(69-52,51(66)68-2)42-31-22-30(41(42)52)37-38(31)49(64)58(48(37)63)20-19-57-44(59)26-13-7-9-23-10-8-14-27(34(23)26)45(57)60/h3-16,28-31,35-42H,17-22H2,1-2H3,(H,54,55)/t28-,29+,30+,31-,35-,36+,37+,38-,39-,40+,41+,42-,52-,53+.
What are the key properties of dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate has a molecular weight of 927.97 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate is sourced from PubChem (CID 16658286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).