(1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide

C20H24N4O — CID 72546040

IUPAC(1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide
SMILESCc1cccc(C#CC2(O)C[C@H]3CC[C@@H](C2)N3/C(=N/C#N)N(C)C)c1
InChIInChI=1S/C20H24N4O/c1-15-5-4-6-16(11-15)9-10-20(25)12-17-7-8-18(13-20)24(17)19(22-14-21)23(2)3/h4-6,11,17-18,25H,7-8,12-13H2,1-3H3/b22-19+/t17-,18+,20?
InChIKeyMJGIIYBLRIBHES-ZXUAPOGHSA-N
MW336.44 g/mol
LogP2.10
Rot. Bonds

About (1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide

(1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide (PubChem CID 72546040) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide.

Molecular Properties

Compound Name(1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide
PubChem CID72546040
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide
SMILESCc1cccc(C#CC2(O)C[C@H]3CC[C@@H](C2)N3/C(=N/C#N)N(C)C)c1
InChIInChI=1S/C20H24N4O/c1-15-5-4-6-16(11-15)9-10-20(25)12-17-7-8-18(13-20)24(17)19(22-14-21)23(2)3/h4-6,11,17-18,25H,7-8,12-13H2,1-3H3/b22-19+/t17-,18+,20?
InChIKeyMJGIIYBLRIBHES-ZXUAPOGHSA-N
XLogP2.10
TPSA62.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide?
The IUPAC name of (1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide (CID 72546040) is (1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide.
What is the SMILES notation for (1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide?
The canonical SMILES for (1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide is Cc1cccc(C#CC2(O)C[C@H]3CC[C@@H](C2)N3/C(=N/C#N)N(C)C)c1.
What is the InChIKey of (1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide?
The InChIKey is MJGIIYBLRIBHES-ZXUAPOGHSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15-5-4-6-16(11-15)9-10-20(25)12-17-7-8-18(13-20)24(17)19(22-14-21)23(2)3/h4-6,11,17-18,25H,7-8,12-13H2,1-3H3/b22-19+/t17-,18+,20?.
What are the key properties of (1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide?
(1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide has a molecular weight of 336.44 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N'-cyano-3-hydroxy-N,N-dimethyl-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboximidamide is sourced from PubChem (CID 72546040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).