(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180606) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	98180606
Molecular Formula	C30H34N4O5
Molecular Weight	530.63 g/mol
Exact Mass	530.25
IUPAC Name	(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2cccnc2)[C@@H]4C(=O)NC2CCCCC2)cc1
InChI	InChI=1S/C30H34N4O5/c1-2-38-22-12-10-21(11-13-22)32-27(35)24-23-14-15-30(39-23)25(24)29(37)34(18-19-7-6-16-31-17-19)26(30)28(36)33-20-8-4-3-5-9-20/h6-7,10-17,20,23-26H,2-5,8-9,18H2,1H3,(H,32,35)(H,33,36)/t23-,24+,25-,26+,30-/m0/s1
InChIKey	FKGSMIXRTIJXDT-CDQOISDYSA-N
XLogP	3.22
TPSA	109.86 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.22
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,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180606) is (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2cccnc2)[C@@H]4C(=O)NC2CCCCC2)cc1.

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

The InChIKey is FKGSMIXRTIJXDT-CDQOISDYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-2-38-22-12-10-21(11-13-22)32-27(35)24-23-14-15-30(39-23)25(24)29(37)34(18-19-7-6-16-31-17-19)26(30)28(36)33-20-8-4-3-5-9-20/h6-7,10-17,20,23-26H,2-5,8-9,18H2,1H3,(H,32,35)(H,33,36)/t23-,24+,25-,26+,30-/m0/s1.

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

(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 530.63 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98180606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).