dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate

C29H24N4O8 — CID 134873184

IUPACdimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate
SMILESCOC(=O)[C@]12N=N[C@](c3ccccc3)(C(=O)O1)[C@H]1C3CC([C@H]12)[C@H]1[C@@H]3[C@@]2(c3ccccc3)N=N[C@]1(C(=O)OC)OC2=O
InChIInChI=1S/C29H24N4O8/c1-38-24(36)28-20-17-13-16(18(20)26(30-32-28,22(34)40-28)14-9-5-3-6-10-14)19-21(17)29(25(37)39-2)33-31-27(19,23(35)41-29)15-11-7-4-8-12-15/h3-12,16-21H,13H2,1-2H3/t16?,17?,18-,19+,20+,21-,26-,27+,28+,29-
InChIKeyOXHRFLPLCUYLMR-CQNGOHLNSA-N
MW556.53 g/mol
LogP2.68
Rot. Bonds4

About dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate

dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate (PubChem CID 134873184) has the molecular formula C29H24N4O8 and a molecular weight of 556.53 g/mol. Its IUPAC name is dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate
PubChem CID134873184
Molecular FormulaC29H24N4O8
Molecular Weight556.53 g/mol
Exact Mass556.16
IUPAC Namedimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate
SMILESCOC(=O)[C@]12N=N[C@](c3ccccc3)(C(=O)O1)[C@H]1C3CC([C@H]12)[C@H]1[C@@H]3[C@@]2(c3ccccc3)N=N[C@]1(C(=O)OC)OC2=O
InChIInChI=1S/C29H24N4O8/c1-38-24(36)28-20-17-13-16(18(20)26(30-32-28,22(34)40-28)14-9-5-3-6-10-14)19-21(17)29(25(37)39-2)33-31-27(19,23(35)41-29)15-11-7-4-8-12-15/h3-12,16-21H,13H2,1-2H3/t16?,17?,18-,19+,20+,21-,26-,27+,28+,29-
InChIKeyOXHRFLPLCUYLMR-CQNGOHLNSA-N
XLogP2.68
TPSA154.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate (CID 134873184) is dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate is COC(=O)[C@]12N=N[C@](c3ccccc3)(C(=O)O1)[C@H]1C3CC([C@H]12)[C@H]1[C@@H]3[C@@]2(c3ccccc3)N=N[C@]1(C(=O)OC)OC2=O.
What is the InChIKey of dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate?
The InChIKey is OXHRFLPLCUYLMR-CQNGOHLNSA-N. The full InChI is InChI=1S/C29H24N4O8/c1-38-24(36)28-20-17-13-16(18(20)26(30-32-28,22(34)40-28)14-9-5-3-6-10-14)19-21(17)29(25(37)39-2)33-31-27(19,23(35)41-29)15-11-7-4-8-12-15/h3-12,16-21H,13H2,1-2H3/t16?,17?,18-,19+,20+,21-,26-,27+,28+,29-.
What are the key properties of dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate?
dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate has a molecular weight of 556.53 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4R,5R,8R,9S,11R,12S)-16,18-dioxo-8,12-diphenyl-15,19-dioxa-6,7,13,14-tetrazahexacyclo[10.2.2.25,8.13,10.02,11.04,9]nonadeca-6,13-diene-1,5-dicarboxylate is sourced from PubChem (CID 134873184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).