dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate

C31H27N3O8 — CID 16658406

IUPACdimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate
SMILESCOC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H]([C@@H]4C(=O)N(CCNC(=O)c5cccc6cc7ccccc7nc56)C(=O)[C@H]34)[C@@H]12
InChIInChI=1S/C31H27N3O8/c1-40-28(38)30-22-17-13-18(23(22)31(30,42-30)29(39)41-2)21-20(17)26(36)34(27(21)37)11-10-32-25(35)16-8-5-7-15-12-14-6-3-4-9-19(14)33-24(15)16/h3-9,12,17-18,20-23H,10-11,13H2,1-2H3,(H,32,35)/t17-,18+,20-,21+,22-,23+,30-,31+
InChIKeyFLDIDZJHHHATHM-CTNIYYABSA-N
MW569.57 g/mol
LogP1.47
Rot. Bonds6

About dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate

dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate (PubChem CID 16658406) has the molecular formula C31H27N3O8 and a molecular weight of 569.57 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate
PubChem CID16658406
Molecular FormulaC31H27N3O8
Molecular Weight569.57 g/mol
Exact Mass569.18
IUPAC Namedimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate
SMILESCOC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H]([C@@H]4C(=O)N(CCNC(=O)c5cccc6cc7ccccc7nc56)C(=O)[C@H]34)[C@@H]12
InChIInChI=1S/C31H27N3O8/c1-40-28(38)30-22-17-13-18(23(22)31(30,42-30)29(39)41-2)21-20(17)26(36)34(27(21)37)11-10-32-25(35)16-8-5-7-15-12-14-6-3-4-9-19(14)33-24(15)16/h3-9,12,17-18,20-23H,10-11,13H2,1-2H3,(H,32,35)/t17-,18+,20-,21+,22-,23+,30-,31+
InChIKeyFLDIDZJHHHATHM-CTNIYYABSA-N
XLogP1.47
TPSA144.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate (CID 16658406) is dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate is COC(=O)[C@]12O[C@@]1(C(=O)OC)[C@@H]1[C@@H]3C[C@@H]([C@@H]4C(=O)N(CCNC(=O)c5cccc6cc7ccccc7nc56)C(=O)[C@H]34)[C@@H]12.
What is the InChIKey of dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate?
The InChIKey is FLDIDZJHHHATHM-CTNIYYABSA-N. The full InChI is InChI=1S/C31H27N3O8/c1-40-28(38)30-22-17-13-18(23(22)31(30,42-30)29(39)41-2)21-20(17)26(36)34(27(21)37)11-10-32-25(35)16-8-5-7-15-12-14-6-3-4-9-19(14)33-24(15)16/h3-9,12,17-18,20-23H,10-11,13H2,1-2H3,(H,32,35)/t17-,18+,20-,21+,22-,23+,30-,31+.
What are the key properties of dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate?
dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate has a molecular weight of 569.57 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate is sourced from PubChem (CID 16658406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).