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

C20H23N — CID 51004758

IUPAC(1S,9R,16S)-17-methyl-16-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCC(C)[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIInChI=1S/C20H23N/c1-13(2)20-19-15-9-5-4-8-14(15)12-18(21(20)3)16-10-6-7-11-17(16)19/h4-11,13,18-20H,12H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyOEQJVUXXRVOFJA-AABGKKOBSA-N
MW277.41 g/mol
LogP4.39
Rot. Bonds1

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

(1S,9R,16S)-17-methyl-16-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (PubChem CID 51004758) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is (1S,9R,16S)-17-methyl-16-propan-2-yl-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-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
PubChem CID51004758
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name(1S,9R,16S)-17-methyl-16-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCC(C)[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIInChI=1S/C20H23N/c1-13(2)20-19-15-9-5-4-8-14(15)12-18(21(20)3)16-10-6-7-11-17(16)19/h4-11,13,18-20H,12H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyOEQJVUXXRVOFJA-AABGKKOBSA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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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-propan-2-yl-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-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (CID 51004758) is (1S,9R,16S)-17-methyl-16-propan-2-yl-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-propan-2-yl-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-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is CC(C)[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C.
What is the InChIKey of (1S,9R,16S)-17-methyl-16-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The InChIKey is OEQJVUXXRVOFJA-AABGKKOBSA-N. The full InChI is InChI=1S/C20H23N/c1-13(2)20-19-15-9-5-4-8-14(15)12-18(21(20)3)16-10-6-7-11-17(16)19/h4-11,13,18-20H,12H2,1-3H3/t18-,19+,20+/m1/s1.
What are the key properties of (1S,9R,16S)-17-methyl-16-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
(1S,9R,16S)-17-methyl-16-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene has a molecular weight of 277.41 g/mol, XLogP of 4.39, 1 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-propan-2-yl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 51004758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).