(1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione

C21H22N2O4 — CID 135464234

IUPAC(1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione
SMILESC/C(O)=C1\C(=O)[C@@H]2[C@H]3[C@@H]4C(=O)N(C)c5cccc(c54)C[C@H]3C(C)(C)N2C1=O
InChIInChI=1S/C21H22N2O4/c1-9(24)13-18(25)17-15-11(21(2,3)23(17)20(13)27)8-10-6-5-7-12-14(10)16(15)19(26)22(12)4/h5-7,11,15-17,24H,8H2,1-4H3/b13-9-/t11-,15-,16-,17+/m1/s1
InChIKeyCSDOXCPMZIXYPE-CGONMDNRSA-N
MW366.42 g/mol
LogP1.94
Rot. Bonds

About (1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione

(1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione (PubChem CID 135464234) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione.

Molecular Properties

Compound Name(1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione
PubChem CID135464234
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione
SMILESC/C(O)=C1\C(=O)[C@@H]2[C@H]3[C@@H]4C(=O)N(C)c5cccc(c54)C[C@H]3C(C)(C)N2C1=O
InChIInChI=1S/C21H22N2O4/c1-9(24)13-18(25)17-15-11(21(2,3)23(17)20(13)27)8-10-6-5-7-12-14(10)16(15)19(26)22(12)4/h5-7,11,15-17,24H,8H2,1-4H3/b13-9-/t11-,15-,16-,17+/m1/s1
InChIKeyCSDOXCPMZIXYPE-CGONMDNRSA-N
XLogP1.94
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione?
The IUPAC name of (1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione (CID 135464234) is (1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione.
What is the SMILES notation for (1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione?
The canonical SMILES for (1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione is C/C(O)=C1\C(=O)[C@@H]2[C@H]3[C@@H]4C(=O)N(C)c5cccc(c54)C[C@H]3C(C)(C)N2C1=O.
What is the InChIKey of (1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione?
The InChIKey is CSDOXCPMZIXYPE-CGONMDNRSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-9(24)13-18(25)17-15-11(21(2,3)23(17)20(13)27)8-10-6-5-7-12-14(10)16(15)19(26)22(12)4/h5-7,11,15-17,24H,8H2,1-4H3/b13-9-/t11-,15-,16-,17+/m1/s1.
What are the key properties of (1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione?
(1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione has a molecular weight of 366.42 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-11(18),12,14-triene-4,6,17-trione is sourced from PubChem (CID 135464234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).