(1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile

C18H23N3 — CID 122690074

IUPAC(1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(C#N)c(N)cc13
InChIInChI=1S/C18H23N3/c1-21-7-6-18-5-3-2-4-14(18)17(21)9-12-8-13(11-19)16(20)10-15(12)18/h8,10,14,17H,2-7,9,20H2,1H3/t14-,17+,18+/m0/s1
InChIKeyIAUAZASZAPERRT-BMGDILEWSA-N
MW281.40 g/mol
LogP2.83
Rot. Bonds

About (1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile

(1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile (PubChem CID 122690074) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile.

Molecular Properties

Compound Name(1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile
PubChem CID122690074
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name(1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(C#N)c(N)cc13
InChIInChI=1S/C18H23N3/c1-21-7-6-18-5-3-2-4-14(18)17(21)9-12-8-13(11-19)16(20)10-15(12)18/h8,10,14,17H,2-7,9,20H2,1H3/t14-,17+,18+/m0/s1
InChIKeyIAUAZASZAPERRT-BMGDILEWSA-N
XLogP2.83
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile with MolForge

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Related Compounds

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CID 11392313
3-Aminobutorphan
CID 11255361
3-Amino-N-methylmorphinan
CID 15934554
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CID 44298187
6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-amine
CID 141801399
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CID 44568534
(1S,9R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 12994686
10-Benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 15767678
10-benzyl-N,N,1,13-tetramethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 15767679
4-Isothiocyanato-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 19785444
N,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 19785447
N,N,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 19785450

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile?
The IUPAC name of (1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile (CID 122690074) is (1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile.
What is the SMILES notation for (1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile?
The canonical SMILES for (1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(C#N)c(N)cc13.
What is the InChIKey of (1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile?
The InChIKey is IAUAZASZAPERRT-BMGDILEWSA-N. The full InChI is InChI=1S/C18H23N3/c1-21-7-6-18-5-3-2-4-14(18)17(21)9-12-8-13(11-19)16(20)10-15(12)18/h8,10,14,17H,2-7,9,20H2,1H3/t14-,17+,18+/m0/s1.
What are the key properties of (1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile?
(1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile has a molecular weight of 281.40 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-4-amino-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbonitrile is sourced from PubChem (CID 122690074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).