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

C19H24N2 — CID 22295680

IUPAC(1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene
SMILESCC[C@]12CCCN3CC[C@@]4(C(=Nc5ccccc54)CC1)[C@@H]32
InChIInChI=1S/C19H24N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,17H,2,5,8-13H2,1H3/t17-,18-,19+/m0/s1
InChIKeyFGFBHTJUUGUSCK-GBESFXJTSA-N
MW280.41 g/mol
LogP4.07
Rot. Bonds1

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

(1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene (PubChem CID 22295680) has the molecular formula C19H24N2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene.

Molecular Properties

Compound Name(1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene
PubChem CID22295680
Molecular FormulaC19H24N2
Molecular Weight280.41 g/mol
Exact Mass280.19
IUPAC Name(1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene
SMILESCC[C@]12CCCN3CC[C@@]4(C(=Nc5ccccc54)CC1)[C@@H]32
InChIInChI=1S/C19H24N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,17H,2,5,8-13H2,1H3/t17-,18-,19+/m0/s1
InChIKeyFGFBHTJUUGUSCK-GBESFXJTSA-N
XLogP4.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene?
The IUPAC name of (1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene (CID 22295680) is (1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene.
What is the SMILES notation for (1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene?
The canonical SMILES for (1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene is CC[C@]12CCCN3CC[C@@]4(C(=Nc5ccccc54)CC1)[C@@H]32.
What is the InChIKey of (1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene?
The InChIKey is FGFBHTJUUGUSCK-GBESFXJTSA-N. The full InChI is InChI=1S/C19H24N2/c1-2-18-9-5-12-21-13-11-19(17(18)21)14-6-3-4-7-15(14)20-16(19)8-10-18/h3-4,6-7,17H,2,5,8-13H2,1H3/t17-,18-,19+/m0/s1.
What are the key properties of (1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene?
(1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene has a molecular weight of 280.41 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8-tetraene is sourced from PubChem (CID 22295680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).