(1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

C38H34N2O6 — CID 99723793

IUPAC(1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C5=C(c6ccccc6)C[C@H]6C(=O)N(c7ccc(OCC)cc7)C(=O)[C@H]6[C@H]54)[C@H]3C2=O)cc1
InChIInChI=1S/C38H34N2O6/c1-3-45-24-14-10-22(11-15-24)39-35(41)29-20-28(21-8-6-5-7-9-21)30-26-18-19-27(31(30)34(29)38(39)44)33-32(26)36(42)40(37(33)43)23-12-16-25(17-13-23)46-4-2/h5-19,26-27,29,31-34H,3-4,20H2,1-2H3/t26-,27-,29-,31+,32-,33+,34-/m1/s1
InChIKeyLOKQTYDWRXNIJW-YYOXSAFTSA-N
MW614.70 g/mol
LogP5.68
Rot. Bonds7

About (1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone

(1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (PubChem CID 99723793) has the molecular formula C38H34N2O6 and a molecular weight of 614.70 g/mol. Its IUPAC name is (1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.

Molecular Properties

Compound Name(1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
PubChem CID99723793
Molecular FormulaC38H34N2O6
Molecular Weight614.70 g/mol
Exact Mass614.24
IUPAC Name(1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone
SMILESCCOc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C5=C(c6ccccc6)C[C@H]6C(=O)N(c7ccc(OCC)cc7)C(=O)[C@H]6[C@H]54)[C@H]3C2=O)cc1
InChIInChI=1S/C38H34N2O6/c1-3-45-24-14-10-22(11-15-24)39-35(41)29-20-28(21-8-6-5-7-9-21)30-26-18-19-27(31(30)34(29)38(39)44)33-32(26)36(42)40(37(33)43)23-12-16-25(17-13-23)46-4-2/h5-19,26-27,29,31-34H,3-4,20H2,1-2H3/t26-,27-,29-,31+,32-,33+,34-/m1/s1
InChIKeyLOKQTYDWRXNIJW-YYOXSAFTSA-N
XLogP5.68
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The IUPAC name of (1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone (CID 99723793) is (1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone.
What is the SMILES notation for (1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The canonical SMILES for (1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is CCOc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C5=C(c6ccccc6)C[C@H]6C(=O)N(c7ccc(OCC)cc7)C(=O)[C@H]6[C@H]54)[C@H]3C2=O)cc1.
What is the InChIKey of (1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
The InChIKey is LOKQTYDWRXNIJW-YYOXSAFTSA-N. The full InChI is InChI=1S/C38H34N2O6/c1-3-45-24-14-10-22(11-15-24)39-35(41)29-20-28(21-8-6-5-7-9-21)30-26-18-19-27(31(30)34(29)38(39)44)33-32(26)36(42)40(37(33)43)23-12-16-25(17-13-23)46-4-2/h5-19,26-27,29,31-34H,3-4,20H2,1-2H3/t26-,27-,29-,31+,32-,33+,34-/m1/s1.
What are the key properties of (1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone?
(1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone has a molecular weight of 614.70 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,7R,11S,12R,16S)-5,14-bis(4-ethoxyphenyl)-9-phenyl-5,14-diazapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-9,17-diene-4,6,13,15-tetrone is sourced from PubChem (CID 99723793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).