(1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C18H23N3O2 — CID 86293507

IUPAC(1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cc(C#N)ccc1OCC(C)(C)NC(=O)C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C18H23N3O2/c1-11-6-12(7-19)4-5-15(11)23-10-18(2,3)21-17(22)16-13-8-20-9-14(13)16/h4-6,13-14,16,20H,8-10H2,1-3H3,(H,21,22)/t13-,14+,16?
InChIKeyOZEQYZGBMJPARJ-MZBDJJRSSA-N
MW313.40 g/mol
LogP1.61
Rot. Bonds5

About (1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 86293507) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID86293507
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1cc(C#N)ccc1OCC(C)(C)NC(=O)C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C18H23N3O2/c1-11-6-12(7-19)4-5-15(11)23-10-18(2,3)21-17(22)16-13-8-20-9-14(13)16/h4-6,13-14,16,20H,8-10H2,1-3H3,(H,21,22)/t13-,14+,16?
InChIKeyOZEQYZGBMJPARJ-MZBDJJRSSA-N
XLogP1.61
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 86293507) is (1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is Cc1cc(C#N)ccc1OCC(C)(C)NC(=O)C1[C@H]2CNC[C@@H]12.
What is the InChIKey of (1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is OZEQYZGBMJPARJ-MZBDJJRSSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-11-6-12(7-19)4-5-15(11)23-10-18(2,3)21-17(22)16-13-8-20-9-14(13)16/h4-6,13-14,16,20H,8-10H2,1-3H3,(H,21,22)/t13-,14+,16?.
What are the key properties of (1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[1-(4-cyano-2-methylphenoxy)-2-methylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 86293507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).