(1S,7R)-3-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 133113539) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (1S,7R)-3-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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	133113539
Molecular Formula	C23H30N4O4
Molecular Weight	426.52 g/mol
Exact Mass	426.23
IUPAC Name	(1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-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)CCC3CNNC3)C4C2=O)c1
InChI	InChI=1S/C23H30N4O4/c1-26(9-7-16-11-24-25-12-16)21(28)19-18-6-8-23(31-18)14-27(22(29)20(19)23)13-15-4-3-5-17(10-15)30-2/h3-6,8,10,16,18-20,24-25H,7,9,11-14H2,1-2H3/t18-,19?,20?,23-/m1/s1
InChIKey	IQKOLVQOJOCXON-LYCVCJOSSA-N
XLogP	0.55
TPSA	83.14 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
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 (1S,7R)-3-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 133113539) is (1S,7R)-3-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-N-methyl-4-oxo-N-(2-pyrazolidin-4-ylethyl)-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)CCC3CNNC3)C4C2=O)c1.

What is the InChIKey of (1S,7R)-3-[(3-methoxyphenyl)methyl]-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 IQKOLVQOJOCXON-LYCVCJOSSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-26(9-7-16-11-24-25-12-16)21(28)19-18-6-8-23(31-18)14-27(22(29)20(19)23)13-15-4-3-5-17(10-15)30-2/h3-6,8,10,16,18-20,24-25H,7,9,11-14H2,1-2H3/t18-,19?,20?,23-/m1/s1.

What are the key properties of (1S,7R)-3-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-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 426.52 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-3-[(3-methoxyphenyl)methyl]-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 133113539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).