(1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene

C23H26N2 — CID 11002044

IUPAC(1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene
SMILESCCCC[C@H]1c2nc3c(ccc4cccnc43)cc2[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C23H26N2/c1-4-5-8-16-18-13-19(23(18,2)3)17-12-15-10-9-14-7-6-11-24-20(14)21(15)25-22(16)17/h6-7,9-12,16,18-19H,4-5,8,13H2,1-3H3/t16-,18+,19-/m1/s1
InChIKeyJCFJPIHRTDKEMT-NZSAHSFTSA-N
MW330.48 g/mol
LogP6.20
Rot. Bonds3

About (1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene

(1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene (PubChem CID 11002044) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene.

Molecular Properties

Compound Name(1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene
PubChem CID11002044
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name(1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene
SMILESCCCC[C@H]1c2nc3c(ccc4cccnc43)cc2[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C23H26N2/c1-4-5-8-16-18-13-19(23(18,2)3)17-12-15-10-9-14-7-6-11-24-20(14)21(15)25-22(16)17/h6-7,9-12,16,18-19H,4-5,8,13H2,1-3H3/t16-,18+,19-/m1/s1
InChIKeyJCFJPIHRTDKEMT-NZSAHSFTSA-N
XLogP6.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene with MolForge

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Related Compounds

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CID 101017077
(1R,16S)-1,19,19-trimethyl-3,6-diazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2(15),3,5(10),6,8,11,13-heptaene
CID 10565312
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Frequently Asked Questions

What is the IUPAC name of (1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene?
The IUPAC name of (1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene (CID 11002044) is (1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene.
What is the SMILES notation for (1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene?
The canonical SMILES for (1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene is CCCC[C@H]1c2nc3c(ccc4cccnc43)cc2[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene?
The InChIKey is JCFJPIHRTDKEMT-NZSAHSFTSA-N. The full InChI is InChI=1S/C23H26N2/c1-4-5-8-16-18-13-19(23(18,2)3)17-12-15-10-9-14-7-6-11-24-20(14)21(15)25-22(16)17/h6-7,9-12,16,18-19H,4-5,8,13H2,1-3H3/t16-,18+,19-/m1/s1.
What are the key properties of (1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene?
(1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene has a molecular weight of 330.48 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R,17S)-16-butyl-18,18-dimethyl-11,14-diazapentacyclo[15.1.1.02,15.04,13.07,12]nonadeca-2(15),3,5,7(12),8,10,13-heptaene is sourced from PubChem (CID 11002044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).