(1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

C21H25N — CID 71449105

IUPAC(1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCC(C)C[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIInChI=1S/C21H25N/c1-14(2)12-20-21-16-9-5-4-8-15(16)13-19(22(20)3)17-10-6-7-11-18(17)21/h4-11,14,19-21H,12-13H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyDFHJAXSWKTWVHE-HKBOAZHASA-N
MW291.44 g/mol
LogP4.78
Rot. Bonds2

About (1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

(1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (PubChem CID 71449105) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is (1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene.

Molecular Properties

Compound Name(1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
PubChem CID71449105
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name(1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCC(C)C[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIInChI=1S/C21H25N/c1-14(2)12-20-21-16-9-5-4-8-15(16)13-19(22(20)3)17-10-6-7-11-18(17)21/h4-11,14,19-21H,12-13H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyDFHJAXSWKTWVHE-HKBOAZHASA-N
XLogP4.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene with MolForge

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Related Compounds

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1,16-Dimethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
CID 12477260

Frequently Asked Questions

What is the IUPAC name of (1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The IUPAC name of (1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (CID 71449105) is (1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene.
What is the SMILES notation for (1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The canonical SMILES for (1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is CC(C)C[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C.
What is the InChIKey of (1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The InChIKey is DFHJAXSWKTWVHE-HKBOAZHASA-N. The full InChI is InChI=1S/C21H25N/c1-14(2)12-20-21-16-9-5-4-8-15(16)13-19(22(20)3)17-10-6-7-11-18(17)21/h4-11,14,19-21H,12-13H2,1-3H3/t19-,20+,21+/m1/s1.
What are the key properties of (1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
(1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene has a molecular weight of 291.44 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,16S)-17-methyl-16-(2-methylpropyl)-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 71449105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).