(1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

C21H30N2O2 — CID 23244047

IUPAC(1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESCCOC(CCC[C@@H]1c2[nH]c3ccccc3c2[C@H]2CCN1C2)OCC
InChIInChI=1S/C21H30N2O2/c1-3-24-19(25-4-2)11-7-10-18-21-20(15-12-13-23(18)14-15)16-8-5-6-9-17(16)22-21/h5-6,8-9,15,18-19,22H,3-4,7,10-14H2,1-2H3/t15-,18+/m0/s1
InChIKeyWUVJTNTYCSEVSG-MAUKXSAKSA-N
MW342.48 g/mol
LogP4.58
Rot. Bonds8

About (1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

(1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (PubChem CID 23244047) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name(1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
PubChem CID23244047
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESCCOC(CCC[C@@H]1c2[nH]c3ccccc3c2[C@H]2CCN1C2)OCC
InChIInChI=1S/C21H30N2O2/c1-3-24-19(25-4-2)11-7-10-18-21-20(15-12-13-23(18)14-15)16-8-5-6-9-17(16)22-21/h5-6,8-9,15,18-19,22H,3-4,7,10-14H2,1-2H3/t15-,18+/m0/s1
InChIKeyWUVJTNTYCSEVSG-MAUKXSAKSA-N
XLogP4.58
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The IUPAC name of (1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (CID 23244047) is (1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for (1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The canonical SMILES for (1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is CCOC(CCC[C@@H]1c2[nH]c3ccccc3c2[C@H]2CCN1C2)OCC.
What is the InChIKey of (1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The InChIKey is WUVJTNTYCSEVSG-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-3-24-19(25-4-2)11-7-10-18-21-20(15-12-13-23(18)14-15)16-8-5-6-9-17(16)22-21/h5-6,8-9,15,18-19,22H,3-4,7,10-14H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
(1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene has a molecular weight of 342.48 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-11-(4,4-diethoxybutyl)-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 23244047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).