(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C33H46N4O5 — CID 99751095

About (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99751095) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99751095
• Molecular Formula: C33H46N4O5
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.35
• IUPAC Name: (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCN2CCOCC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1
• InChI: InChI=1S/C33H46N4O5/c1-20(2)23-8-10-24(11-9-23)34-30(38)27-26-12-13-33(42-26)28(27)32(40)37(15-14-36-16-18-41-19-17-36)29(33)31(39)35-25-7-5-6-21(3)22(25)4/h8-13,20-22,25-29H,5-7,14-19H2,1-4H3,(H,34,38)(H,35,39)/t21-,22+,25-,26-,27+,28-,29-,33-/m1/s1
• InChIKey: VRZIPOIGNOCLAG-QUZBXVJESA-N
• XLogP: 3.17
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99751095) is (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCN2CCOCC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1.

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

The InChIKey is VRZIPOIGNOCLAG-QUZBXVJESA-N. The full InChI is InChI=1S/C33H46N4O5/c1-20(2)23-8-10-24(11-9-23)34-30(38)27-26-12-13-33(42-26)28(27)32(40)37(15-14-36-16-18-41-19-17-36)29(33)31(39)35-25-7-5-6-21(3)22(25)4/h8-13,20-22,25-29H,5-7,14-19H2,1-4H3,(H,34,38)(H,35,39)/t21-,22+,25-,26-,27+,28-,29-,33-/m1/s1.

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

(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 578.75 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99751095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).