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

C21H28N2O — CID 162411379

IUPAC1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone
SMILESCCC12CCCN3CC[C@@]4(c5ccccc5N(C(C)=O)C4CC1)[C@H]32
InChIInChI=1S/C21H28N2O/c1-3-20-10-6-13-22-14-12-21(19(20)22)16-7-4-5-8-17(16)23(15(2)24)18(21)9-11-20/h4-5,7-8,18-19H,3,6,9-14H2,1-2H3/t18?,19-,20?,21+/m1/s1
InChIKeyGAVJVWWZBPAPEL-KOQKOIQBSA-N
MW324.47 g/mol
LogP3.72
Rot. Bonds1

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

1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone (PubChem CID 162411379) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone
PubChem CID162411379
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone
SMILESCCC12CCCN3CC[C@@]4(c5ccccc5N(C(C)=O)C4CC1)[C@H]32
InChIInChI=1S/C21H28N2O/c1-3-20-10-6-13-22-14-12-21(19(20)22)16-7-4-5-8-17(16)23(15(2)24)18(21)9-11-20/h4-5,7-8,18-19H,3,6,9-14H2,1-2H3/t18?,19-,20?,21+/m1/s1
InChIKeyGAVJVWWZBPAPEL-KOQKOIQBSA-N
XLogP3.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone?
The IUPAC name of 1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone (CID 162411379) is 1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone.
What is the SMILES notation for 1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone?
The canonical SMILES for 1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone is CCC12CCCN3CC[C@@]4(c5ccccc5N(C(C)=O)C4CC1)[C@H]32.
What is the InChIKey of 1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone?
The InChIKey is GAVJVWWZBPAPEL-KOQKOIQBSA-N. The full InChI is InChI=1S/C21H28N2O/c1-3-20-10-6-13-22-14-12-21(19(20)22)16-7-4-5-8-17(16)23(15(2)24)18(21)9-11-20/h4-5,7-8,18-19H,3,6,9-14H2,1-2H3/t18?,19-,20?,21+/m1/s1.
What are the key properties of 1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone?
1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone has a molecular weight of 324.47 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,19R)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]ethanone is sourced from PubChem (CID 162411379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).