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

C38H52N4 — CID 139050168

IUPAC(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
SMILESCC[C@@]12CCCN3CC[C@]4(c5ccccc5N[C@@H]4CC1)[C@H]32.CC[C@@]12CCCN3CC[C@]4(c5ccccc5N[C@@H]4CC1)[C@H]32
InChIInChI=1S/2C19H26N2/c2*1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h2*3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t2*16-,17-,18-,19-/m11/s1
InChIKeyBOIPKNIZAOKNTG-CVEICUFJSA-N
MW564.86 g/mol
LogP7.55
Rot. Bonds2

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

(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene (PubChem CID 139050168) has the molecular formula C38H52N4 and a molecular weight of 564.86 g/mol. Its IUPAC name is (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
PubChem CID139050168
Molecular FormulaC38H52N4
Molecular Weight564.86 g/mol
Exact Mass564.42
IUPAC Name(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
SMILESCC[C@@]12CCCN3CC[C@]4(c5ccccc5N[C@@H]4CC1)[C@H]32.CC[C@@]12CCCN3CC[C@]4(c5ccccc5N[C@@H]4CC1)[C@H]32
InChIInChI=1S/2C19H26N2/c2*1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h2*3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t2*16-,17-,18-,19-/m11/s1
InChIKeyBOIPKNIZAOKNTG-CVEICUFJSA-N
XLogP7.55
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.86
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene?
The IUPAC name of (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene (CID 139050168) is (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene.
What is the SMILES notation for (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene?
The canonical SMILES for (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene is CC[C@@]12CCCN3CC[C@]4(c5ccccc5N[C@@H]4CC1)[C@H]32.CC[C@@]12CCCN3CC[C@]4(c5ccccc5N[C@@H]4CC1)[C@H]32.
What is the InChIKey of (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene?
The InChIKey is BOIPKNIZAOKNTG-CVEICUFJSA-N. The full InChI is InChI=1S/2C19H26N2/c2*1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h2*3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t2*16-,17-,18-,19-/m11/s1.
What are the key properties of (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene?
(1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene has a molecular weight of 564.86 g/mol, XLogP of 7.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12R,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene is sourced from PubChem (CID 139050168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).