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

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

(1S,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 133111705) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (1S,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	133111705
Molecular Formula	C25H27N3O3
Molecular Weight	417.51 g/mol
Exact Mass	417.21
IUPAC Name	(1S,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	CC(C)c1ccc(N2C[C@@]34C=C[C@@H](O3)C(C(=O)N(C)Cc3ccccn3)C4C2=O)cc1
InChI	InChI=1S/C25H27N3O3/c1-16(2)17-7-9-19(10-8-17)28-15-25-12-11-20(31-25)21(22(25)24(28)30)23(29)27(3)14-18-6-4-5-13-26-18/h4-13,16,20-22H,14-15H2,1-3H3/t20-,21?,22?,25-/m1/s1
InChIKey	DRICDMUBZBUUMK-YSDSZHATSA-N
XLogP	3.15
TPSA	62.74 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	3.15
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 (1S,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 133111705) is (1S,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

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

The canonical SMILES for (1S,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CC(C)c1ccc(N2C[C@@]34C=C[C@@H](O3)C(C(=O)N(C)Cc3ccccn3)C4C2=O)cc1.

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

The InChIKey is DRICDMUBZBUUMK-YSDSZHATSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16(2)17-7-9-19(10-8-17)28-15-25-12-11-20(31-25)21(22(25)24(28)30)23(29)27(3)14-18-6-4-5-13-26-18/h4-13,16,20-22H,14-15H2,1-3H3/t20-,21?,22?,25-/m1/s1.

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

(1S,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-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 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-N-methyl-4-oxo-3-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 133111705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).