(1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene

C20H28N2O — CID 46878220

IUPAC(1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene
SMILESCC[C@H]1C[C@H]2C[C@H]3C4Nc5ccc(OC)cc5C4CCN(C2)C13
InChIInChI=1S/C20H28N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,15,17,19-21H,3,6-9,11H2,1-2H3/t12-,13-,15?,17-,19?,20?/m0/s1
InChIKeyMRZGFGZACXZCAM-GCEBAUNBSA-N
MW312.46 g/mol
LogP3.71
Rot. Bonds2

About (1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene

(1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene (PubChem CID 46878220) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene.

Molecular Properties

Compound Name(1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene
PubChem CID46878220
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene
SMILESCC[C@H]1C[C@H]2C[C@H]3C4Nc5ccc(OC)cc5C4CCN(C2)C13
InChIInChI=1S/C20H28N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,15,17,19-21H,3,6-9,11H2,1-2H3/t12-,13-,15?,17-,19?,20?/m0/s1
InChIKeyMRZGFGZACXZCAM-GCEBAUNBSA-N
XLogP3.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene?
The IUPAC name of (1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene (CID 46878220) is (1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene.
What is the SMILES notation for (1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene?
The canonical SMILES for (1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene is CC[C@H]1C[C@H]2C[C@H]3C4Nc5ccc(OC)cc5C4CCN(C2)C13.
What is the InChIKey of (1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene?
The InChIKey is MRZGFGZACXZCAM-GCEBAUNBSA-N. The full InChI is InChI=1S/C20H28N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,15,17,19-21H,3,6-9,11H2,1-2H3/t12-,13-,15?,17-,19?,20?/m0/s1.
What are the key properties of (1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene?
(1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene has a molecular weight of 312.46 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene is sourced from PubChem (CID 46878220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).