(1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione

C26H30N2O2 — CID 171352202

IUPAC(1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione
SMILESC[C@]12CCC(=O)c3nn(Cc4ccccc4)c(c31)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H30N2O2/c1-25-12-10-19-17(18(25)8-9-22(25)30)14-20-23-24(21(29)11-13-26(19,23)2)27-28(20)15-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t17-,18-,19-,25-,26+/m0/s1
InChIKeyKGFRQVJXQKRIGD-SYEHWYHSSA-N
MW402.54 g/mol
LogP4.73
Rot. Bonds2

About (1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione

(1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione (PubChem CID 171352202) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione.

Molecular Properties

Compound Name(1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione
PubChem CID171352202
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name(1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione
SMILESC[C@]12CCC(=O)c3nn(Cc4ccccc4)c(c31)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H30N2O2/c1-25-12-10-19-17(18(25)8-9-22(25)30)14-20-23-24(21(29)11-13-26(19,23)2)27-28(20)15-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t17-,18-,19-,25-,26+/m0/s1
InChIKeyKGFRQVJXQKRIGD-SYEHWYHSSA-N
XLogP4.73
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione?
The IUPAC name of (1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione (CID 171352202) is (1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione.
What is the SMILES notation for (1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione?
The canonical SMILES for (1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione is C[C@]12CCC(=O)c3nn(Cc4ccccc4)c(c31)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione?
The InChIKey is KGFRQVJXQKRIGD-SYEHWYHSSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-25-12-10-19-17(18(25)8-9-22(25)30)14-20-23-24(21(29)11-13-26(19,23)2)27-28(20)15-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3/t17-,18-,19-,25-,26+/m0/s1.
What are the key properties of (1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione?
(1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione has a molecular weight of 402.54 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,9S,10R)-13-benzyl-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,16-dione is sourced from PubChem (CID 171352202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).