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

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

(1S,7R)-N-methyl-4-oxo-3-(pyridin-3-ylmethyl)-N-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 133115652) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (1S,7R)-N-methyl-4-oxo-3-(pyridin-3-ylmethyl)-N-(thian-4-yl)-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-(pyridin-3-ylmethyl)-N-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	133115652
Molecular Formula	C21H25N3O3S
Molecular Weight	399.52 g/mol
Exact Mass	399.16
IUPAC Name	(1S,7R)-N-methyl-4-oxo-3-(pyridin-3-ylmethyl)-N-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	CN(C(=O)C1C2C(=O)N(Cc3cccnc3)C[C@]23C=C[C@H]1O3)C1CCSCC1
InChI	InChI=1S/C21H25N3O3S/c1-23(15-5-9-28-10-6-15)19(25)17-16-4-7-21(27-16)13-24(20(26)18(17)21)12-14-3-2-8-22-11-14/h2-4,7-8,11,15-18H,5-6,9-10,12-13H2,1H3/t16-,17?,18?,21-/m1/s1
InChIKey	QWDZLLZQLXAWDI-FRVUEHSBSA-N
XLogP	1.72
TPSA	62.74 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	1.72
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 (1S,7R)-N-methyl-4-oxo-3-(pyridin-3-ylmethyl)-N-(thian-4-yl)-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-(pyridin-3-ylmethyl)-N-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 133115652) is (1S,7R)-N-methyl-4-oxo-3-(pyridin-3-ylmethyl)-N-(thian-4-yl)-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-(pyridin-3-ylmethyl)-N-(thian-4-yl)-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-(pyridin-3-ylmethyl)-N-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CN(C(=O)C1C2C(=O)N(Cc3cccnc3)C[C@]23C=C[C@H]1O3)C1CCSCC1.

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

The InChIKey is QWDZLLZQLXAWDI-FRVUEHSBSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-23(15-5-9-28-10-6-15)19(25)17-16-4-7-21(27-16)13-24(20(26)18(17)21)12-14-3-2-8-22-11-14/h2-4,7-8,11,15-18H,5-6,9-10,12-13H2,1H3/t16-,17?,18?,21-/m1/s1.

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

(1S,7R)-N-methyl-4-oxo-3-(pyridin-3-ylmethyl)-N-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R)-N-methyl-4-oxo-3-(pyridin-3-ylmethyl)-N-(thian-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 133115652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).