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

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

(1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 70748253) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	70748253
Molecular Formula	C25H27N3O3
Molecular Weight	417.51 g/mol
Exact Mass	417.21
IUPAC Name	(1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	Cc1cc(CN(C)C(=O)C2C3C(=O)N(c4ccc(C)c(C)c4)C[C@@]34C=C[C@@H]2O4)ccn1
InChI	InChI=1S/C25H27N3O3/c1-15-5-6-19(11-16(15)2)28-14-25-9-7-20(31-25)21(22(25)24(28)30)23(29)27(4)13-18-8-10-26-17(3)12-18/h5-12,20-22H,13-14H2,1-4H3/t20-,21?,22?,25-/m0/s1
InChIKey	MZWVGZIJXAHJIX-JDEYNBIPSA-N
XLogP	2.95
TPSA	62.74 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 70748253) is (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)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-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1cc(CN(C)C(=O)C2C3C(=O)N(c4ccc(C)c(C)c4)C[C@@]34C=C[C@@H]2O4)ccn1.

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

The InChIKey is MZWVGZIJXAHJIX-JDEYNBIPSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-15-5-6-19(11-16(15)2)28-14-25-9-7-20(31-25)21(22(25)24(28)30)23(29)27(4)13-18-8-10-26-17(3)12-18/h5-12,20-22H,13-14H2,1-4H3/t20-,21?,22?,25-/m0/s1.

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

(1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 70748253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).