3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol

C20H23NO — CID 71458037

IUPAC3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol
SMILESCN1[C@@H]2Cc3ccccc3[C@@H](c3ccccc32)[C@@H]1CCCO
InChIInChI=1S/C20H23NO/c1-21-18(11-6-12-22)20-15-8-3-2-7-14(15)13-19(21)16-9-4-5-10-17(16)20/h2-5,7-10,18-20,22H,6,11-13H2,1H3/t18-,19+,20-/m0/s1
InChIKeyPNXXIGIOPISMQB-ZCNNSNEGSA-N
MW293.41 g/mol
LogP3.50
Rot. Bonds3

About 3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol

3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol (PubChem CID 71458037) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol
PubChem CID71458037
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol
SMILESCN1[C@@H]2Cc3ccccc3[C@@H](c3ccccc32)[C@@H]1CCCO
InChIInChI=1S/C20H23NO/c1-21-18(11-6-12-22)20-15-8-3-2-7-14(15)13-19(21)16-9-4-5-10-17(16)20/h2-5,7-10,18-20,22H,6,11-13H2,1H3/t18-,19+,20-/m0/s1
InChIKeyPNXXIGIOPISMQB-ZCNNSNEGSA-N
XLogP3.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol?
The IUPAC name of 3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol (CID 71458037) is 3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol.
What is the SMILES notation for 3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol?
The canonical SMILES for 3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol is CN1[C@@H]2Cc3ccccc3[C@@H](c3ccccc32)[C@@H]1CCCO.
What is the InChIKey of 3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol?
The InChIKey is PNXXIGIOPISMQB-ZCNNSNEGSA-N. The full InChI is InChI=1S/C20H23NO/c1-21-18(11-6-12-22)20-15-8-3-2-7-14(15)13-19(21)16-9-4-5-10-17(16)20/h2-5,7-10,18-20,22H,6,11-13H2,1H3/t18-,19+,20-/m0/s1.
What are the key properties of 3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol?
3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol has a molecular weight of 293.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9R,16S)-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-yl]propan-1-ol is sourced from PubChem (CID 71458037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).