(1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide

C21H24N2O2 — CID 98174466

IUPAC(1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide
SMILESCC1(C)O[C@]2(C)CC[C@H]1[C@@H]1[C@@H]2N1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H24N2O2/c1-20(2)15-11-12-21(3,25-20)18-17(15)23(18)19(24)22-16-10-6-8-13-7-4-5-9-14(13)16/h4-10,15,17-18H,11-12H2,1-3H3,(H,22,24)/t15-,17+,18-,21+,23?/m0/s1
InChIKeyDFLHMSDIBOUJBH-NTGYJFACSA-N
MW336.44 g/mol
LogP4.40
Rot. Bonds1

About (1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide

(1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide (PubChem CID 98174466) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide
PubChem CID98174466
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide
SMILESCC1(C)O[C@]2(C)CC[C@H]1[C@@H]1[C@@H]2N1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H24N2O2/c1-20(2)15-11-12-21(3,25-20)18-17(15)23(18)19(24)22-16-10-6-8-13-7-4-5-9-14(13)16/h4-10,15,17-18H,11-12H2,1-3H3,(H,22,24)/t15-,17+,18-,21+,23?/m0/s1
InChIKeyDFLHMSDIBOUJBH-NTGYJFACSA-N
XLogP4.40
TPSA41.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide?
The IUPAC name of (1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide (CID 98174466) is (1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide.
What is the SMILES notation for (1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide?
The canonical SMILES for (1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide is CC1(C)O[C@]2(C)CC[C@H]1[C@@H]1[C@@H]2N1C(=O)Nc1cccc2ccccc12.
What is the InChIKey of (1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide?
The InChIKey is DFLHMSDIBOUJBH-NTGYJFACSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-20(2)15-11-12-21(3,25-20)18-17(15)23(18)19(24)22-16-10-6-8-13-7-4-5-9-14(13)16/h4-10,15,17-18H,11-12H2,1-3H3,(H,22,24)/t15-,17+,18-,21+,23?/m0/s1.
What are the key properties of (1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide?
(1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-5,7,7-trimethyl-N-naphthalen-1-yl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide is sourced from PubChem (CID 98174466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).