(1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione

C26H28N2O2 — CID 102526231

IUPAC(1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione
SMILESCC[C@@]12CCCN3C(=O)C[C@]4(c5ccccc5N(Cc5ccccc5)[C@@H]4CC1=O)[C@H]32
InChIInChI=1S/C26H28N2O2/c1-2-25-13-8-14-27-23(30)16-26(24(25)27)19-11-6-7-12-20(19)28(21(26)15-22(25)29)17-18-9-4-3-5-10-18/h3-7,9-12,21,24H,2,8,13-17H2,1H3/t21-,24-,25-,26-/m1/s1
InChIKeyJIGUAPYVMMTZRR-JLZPKONASA-N
MW400.52 g/mol
LogP4.08
Rot. Bonds3

About (1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione

(1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione (PubChem CID 102526231) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione.

Molecular Properties

Compound Name(1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione
PubChem CID102526231
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione
SMILESCC[C@@]12CCCN3C(=O)C[C@]4(c5ccccc5N(Cc5ccccc5)[C@@H]4CC1=O)[C@H]32
InChIInChI=1S/C26H28N2O2/c1-2-25-13-8-14-27-23(30)16-26(24(25)27)19-11-6-7-12-20(19)28(21(26)15-22(25)29)17-18-9-4-3-5-10-18/h3-7,9-12,21,24H,2,8,13-17H2,1H3/t21-,24-,25-,26-/m1/s1
InChIKeyJIGUAPYVMMTZRR-JLZPKONASA-N
XLogP4.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione?
The IUPAC name of (1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione (CID 102526231) is (1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione.
What is the SMILES notation for (1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione?
The canonical SMILES for (1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione is CC[C@@]12CCCN3C(=O)C[C@]4(c5ccccc5N(Cc5ccccc5)[C@@H]4CC1=O)[C@H]32.
What is the InChIKey of (1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione?
The InChIKey is JIGUAPYVMMTZRR-JLZPKONASA-N. The full InChI is InChI=1S/C26H28N2O2/c1-2-25-13-8-14-27-23(30)16-26(24(25)27)19-11-6-7-12-20(19)28(21(26)15-22(25)29)17-18-9-4-3-5-10-18/h3-7,9-12,21,24H,2,8,13-17H2,1H3/t21-,24-,25-,26-/m1/s1.
What are the key properties of (1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione?
(1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione has a molecular weight of 400.52 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12S,19S)-8-benzyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-11,17-dione is sourced from PubChem (CID 102526231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).