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

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

(1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 70785252) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	70785252
Molecular Formula	C24H28N4O3
Molecular Weight	420.51 g/mol
Exact Mass	420.22
IUPAC Name	(1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	Cc1ccc(CCN2C[C@]34C=C[C@H](O3)C(C(=O)N(C)Cc3cnn(C)c3)C4C2=O)cc1
InChI	InChI=1S/C24H28N4O3/c1-16-4-6-17(7-5-16)9-11-28-15-24-10-8-19(31-24)20(21(24)23(28)30)22(29)26(2)13-18-12-25-27(3)14-18/h4-8,10,12,14,19-21H,9,11,13,15H2,1-3H3/t19-,20?,21?,24-/m0/s1
InChIKey	YZJPAQSGIAYMMG-YOTFRABOSA-N
XLogP	1.71
TPSA	67.67 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 70785252) is (1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-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)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1ccc(CCN2C[C@]34C=C[C@H](O3)C(C(=O)N(C)Cc3cnn(C)c3)C4C2=O)cc1.

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

The InChIKey is YZJPAQSGIAYMMG-YOTFRABOSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-4-6-17(7-5-16)9-11-28-15-24-10-8-19(31-24)20(21(24)23(28)30)22(29)26(2)13-18-12-25-27(3)14-18/h4-8,10,12,14,19-21H,9,11,13,15H2,1-3H3/t19-,20?,21?,24-/m0/s1.

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

(1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 70785252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).