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

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

(1S,7R)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 133111324) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (1S,7R)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,7R)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	133111324
Molecular Formula	C23H30N4O3
Molecular Weight	410.52 g/mol
Exact Mass	410.23
IUPAC Name	(1S,7R)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	Cc1ccc(N2C[C@@]34C=C[C@@H](O3)C(C(=O)N(C)CCC3CNNC3)C4C2=O)cc1C
InChI	InChI=1S/C23H30N4O3/c1-14-4-5-17(10-15(14)2)27-13-23-8-6-18(30-23)19(20(23)22(27)29)21(28)26(3)9-7-16-11-24-25-12-16/h4-6,8,10,16,18-20,24-25H,7,9,11-13H2,1-3H3/t18-,19?,20?,23-/m1/s1
InChIKey	NQKKARIILSYOMS-LYCVCJOSSA-N
XLogP	1.16
TPSA	73.91 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
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 (1S,7R)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,7R)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 133111324) is (1S,7R)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

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

The canonical SMILES for (1S,7R)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1ccc(N2C[C@@]34C=C[C@@H](O3)C(C(=O)N(C)CCC3CNNC3)C4C2=O)cc1C.

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

The InChIKey is NQKKARIILSYOMS-LYCVCJOSSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-14-4-5-17(10-15(14)2)27-13-23-8-6-18(30-23)19(20(23)22(27)29)21(28)26(3)9-7-16-11-24-25-12-16/h4-6,8,10,16,18-20,24-25H,7,9,11-13H2,1-3H3/t18-,19?,20?,23-/m1/s1.

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

(1S,7R)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-3-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 133111324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).