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

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

(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129437282) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-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,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	129437282
Molecular Formula	C31H36N4O5
Molecular Weight	544.65 g/mol
Exact Mass	544.27
IUPAC Name	(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2cccnc2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1
InChI	InChI=1S/C31H36N4O5/c1-18-6-4-8-23(19(18)2)34-29(37)27-31-14-13-24(40-31)25(28(36)33-21-9-11-22(39-3)12-10-21)26(31)30(38)35(27)17-20-7-5-15-32-16-20/h5,7,9-16,18-19,23-27H,4,6,8,17H2,1-3H3,(H,33,36)(H,34,37)/t18-,19+,23+,24-,25+,26-,27-,31-/m0/s1
InChIKey	YGJYXGFYZOKSRX-PPVYUSABSA-N
XLogP	3.32
TPSA	109.86 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	3.32
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,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-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,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129437282) is (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-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,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-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,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2cccnc2)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1.

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

The InChIKey is YGJYXGFYZOKSRX-PPVYUSABSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-18-6-4-8-23(19(18)2)34-29(37)27-31-14-13-24(40-31)25(28(36)33-21-9-11-22(39-3)12-10-21)26(31)30(38)35(27)17-20-7-5-15-32-16-20/h5,7,9-16,18-19,23-27H,4,6,8,17H2,1-3H3,(H,33,36)(H,34,37)/t18-,19+,23+,24-,25+,26-,27-,31-/m0/s1.

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

(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-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 544.65 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-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 129437282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).