(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine

C16H22N2 — CID 67127311

IUPAC(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine
SMILESN[C@@H]1CC[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3)C1
InChIInChI=1S/C16H22N2/c17-12-5-6-14-15-9-11-3-1-2-4-13(11)16(14,10-12)7-8-18-15/h1-4,12,14-15,18H,5-10,17H2/t12-,14+,15-,16-/m1/s1
InChIKeyITJUMAAPIQSIHR-SLBVQIDZSA-N
MW242.37 g/mol
LogP1.97
Rot. Bonds

About (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine

(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine (PubChem CID 67127311) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine.

Molecular Properties

Compound Name(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine
PubChem CID67127311
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine
SMILESN[C@@H]1CC[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3)C1
InChIInChI=1S/C16H22N2/c17-12-5-6-14-15-9-11-3-1-2-4-13(11)16(14,10-12)7-8-18-15/h1-4,12,14-15,18H,5-10,17H2/t12-,14+,15-,16-/m1/s1
InChIKeyITJUMAAPIQSIHR-SLBVQIDZSA-N
XLogP1.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine?
The IUPAC name of (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine (CID 67127311) is (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine.
What is the SMILES notation for (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine?
The canonical SMILES for (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine is N[C@@H]1CC[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3)C1.
What is the InChIKey of (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine?
The InChIKey is ITJUMAAPIQSIHR-SLBVQIDZSA-N. The full InChI is InChI=1S/C16H22N2/c17-12-5-6-14-15-9-11-3-1-2-4-13(11)16(14,10-12)7-8-18-15/h1-4,12,14-15,18H,5-10,17H2/t12-,14+,15-,16-/m1/s1.
What are the key properties of (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine?
(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine has a molecular weight of 242.37 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-amine is sourced from PubChem (CID 67127311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).