1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one

C22H30N2O — CID 162911876

IUPAC1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2[C@]23CCN4CCC[C@@](CC)(CC[C@@H]12)[C@H]43
InChIInChI=1S/C22H30N2O/c1-3-19(25)24-17-9-6-5-8-16(17)22-13-15-23-14-7-11-21(4-2,20(22)23)12-10-18(22)24/h5-6,8-9,18,20H,3-4,7,10-15H2,1-2H3/t18-,20+,21+,22-/m1/s1
InChIKeyZVJUOTFDVKNXIK-RYFAJOAYSA-N
MW338.50 g/mol
LogP4.11
Rot. Bonds2

About 1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one

1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one (PubChem CID 162911876) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one
PubChem CID162911876
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2[C@]23CCN4CCC[C@@](CC)(CC[C@@H]12)[C@H]43
InChIInChI=1S/C22H30N2O/c1-3-19(25)24-17-9-6-5-8-16(17)22-13-15-23-14-7-11-21(4-2,20(22)23)12-10-18(22)24/h5-6,8-9,18,20H,3-4,7,10-15H2,1-2H3/t18-,20+,21+,22-/m1/s1
InChIKeyZVJUOTFDVKNXIK-RYFAJOAYSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one?
The IUPAC name of 1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one (CID 162911876) is 1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one?
The canonical SMILES for 1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one is CCC(=O)N1c2ccccc2[C@]23CCN4CCC[C@@](CC)(CC[C@@H]12)[C@H]43.
What is the InChIKey of 1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one?
The InChIKey is ZVJUOTFDVKNXIK-RYFAJOAYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-3-19(25)24-17-9-6-5-8-16(17)22-13-15-23-14-7-11-21(4-2,20(22)23)12-10-18(22)24/h5-6,8-9,18,20H,3-4,7,10-15H2,1-2H3/t18-,20+,21+,22-/m1/s1.
What are the key properties of 1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one?
1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one has a molecular weight of 338.50 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-8-yl]propan-1-one is sourced from PubChem (CID 162911876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).