4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide

C23H26N2O4 — CID 91929846

IUPAC4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide
SMILESCO[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C23H26N2O4/c1-29-18-5-3-2-4-17(18)24-21(26)13-8-10-16(11-9-13)25-22(27)19-14-6-7-15(12-14)20(19)23(25)28/h6-11,14-15,17-18,27-28H,2-5,12H2,1H3,(H,24,26)/t14-,15+,17-,18-/m0/s1
InChIKeyXMNKHFBLUIZPFA-MVJTYMMSSA-N
MW394.47 g/mol
LogP3.72
Rot. Bonds4

About 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide

4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide (PubChem CID 91929846) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide.

Molecular Properties

Compound Name4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide
PubChem CID91929846
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide
SMILESCO[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C23H26N2O4/c1-29-18-5-3-2-4-17(18)24-21(26)13-8-10-16(11-9-13)25-22(27)19-14-6-7-15(12-14)20(19)23(25)28/h6-11,14-15,17-18,27-28H,2-5,12H2,1H3,(H,24,26)/t14-,15+,17-,18-/m0/s1
InChIKeyXMNKHFBLUIZPFA-MVJTYMMSSA-N
XLogP3.72
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide
CID 70687949
4-hydroxy-N-(2-methoxycyclopentyl)benzamide
CID 62087188
N-(2-methoxycyclohexyl)-4-(triazol-1-yl)benzamide
CID 75434169
3-bromo-4-methoxy-N-(2-methoxycyclopentyl)benzamide
CID 62086482
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]pyridine-4-carboxamide
CID 110125491
3-amino-4-bromo-N-(2-methoxycyclopentyl)benzamide
CID 62087821
3-amino-4-methoxy-N-(2-methoxycyclopentyl)benzamide
CID 62088894
3-amino-N-(2-methoxycyclopentyl)benzamide
CID 62086745
N-ethyl-4-[(2-methoxycyclohexyl)amino]benzamide
CID 43787667
4-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 123393275
N-(2-methoxycyclopentyl)-1H-indole-5-carboxamide
CID 55236061
2,3-dihydroxy-N-(2-methoxycyclopentyl)benzamide
CID 114344265

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide?
The IUPAC name of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide (CID 91929846) is 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide.
What is the SMILES notation for 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide?
The canonical SMILES for 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide is CO[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide?
The InChIKey is XMNKHFBLUIZPFA-MVJTYMMSSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-29-18-5-3-2-4-17(18)24-21(26)13-8-10-16(11-9-13)25-22(27)19-14-6-7-15(12-14)20(19)23(25)28/h6-11,14-15,17-18,27-28H,2-5,12H2,1H3,(H,24,26)/t14-,15+,17-,18-/m0/s1.
What are the key properties of 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide?
4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide has a molecular weight of 394.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide is sourced from PubChem (CID 91929846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).