(1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 70777566) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	70777566
Molecular Formula	C23H26N4O4
Molecular Weight	422.49 g/mol
Exact Mass	422.20
IUPAC Name	(1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	COc1cccc(CN2C[C@]34C=C[C@H](O3)C(C(=O)N(C)Cc3nccn3C)C4C2=O)c1
InChI	InChI=1S/C23H26N4O4/c1-25-10-9-24-18(25)13-26(2)21(28)19-17-7-8-23(31-17)14-27(22(29)20(19)23)12-15-5-4-6-16(11-15)30-3/h4-11,17,19-20H,12-14H2,1-3H3/t17-,19?,20?,23-/m0/s1
InChIKey	IAHSSTVMTNWBKT-AFIMQMJHSA-N
XLogP	1.37
TPSA	76.90 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 70777566) is (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1cccc(CN2C[C@]34C=C[C@H](O3)C(C(=O)N(C)Cc3nccn3C)C4C2=O)c1.

What is the InChIKey of (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is IAHSSTVMTNWBKT-AFIMQMJHSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-25-10-9-24-18(25)13-26(2)21(28)19-17-7-8-23(31-17)14-27(22(29)20(19)23)12-15-5-4-6-16(11-15)30-3/h4-11,17,19-20H,12-14H2,1-3H3/t17-,19?,20?,23-/m0/s1.

What are the key properties of (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 70777566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).