ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate

About ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate

ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate (PubChem CID 98210546) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name	ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
PubChem CID	98210546
Molecular Formula	C22H26N4O5
Molecular Weight	426.47 g/mol
Exact Mass	426.19
IUPAC Name	ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
SMILES	CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccncc4)C[C@@]34C=C[C@H]2O4)CC1
InChI	InChI=1S/C22H26N4O5/c1-2-30-21(29)25-11-9-24(10-12-25)19(27)17-16-3-6-22(31-16)14-26(20(28)18(17)22)13-15-4-7-23-8-5-15/h3-8,16-18H,2,9-14H2,1H3/t16-,17+,18+,22+/m1/s1
InChIKey	KSBITQWQWJKHLN-MSQSPTIYSA-N
XLogP	0.66
TPSA	92.28 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	0
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 ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate (CID 98210546) is ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccncc4)C[C@@]34C=C[C@H]2O4)CC1.

What is the InChIKey of ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate?

The InChIKey is KSBITQWQWJKHLN-MSQSPTIYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-2-30-21(29)25-11-9-24(10-12-25)19(27)17-16-3-6-22(31-16)14-26(20(28)18(17)22)13-15-4-7-23-8-5-15/h3-8,16-18H,2,9-14H2,1H3/t16-,17+,18+,22+/m1/s1.

What are the key properties of ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate?

ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 98210546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).