(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C30H40N4O5 — CID 99748535

About (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99748535) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99748535
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCN1CCC[C@@H]1CN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H40N4O5/c1-3-33-16-8-12-21(33)18-34-26(28(36)31-19-9-5-4-6-10-19)30-15-14-23(39-30)24(25(30)29(34)37)27(35)32-20-11-7-13-22(17-20)38-2/h7,11,13-15,17,19,21,23-26H,3-6,8-10,12,16,18H2,1-2H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+,26+,30+/m1/s1
• InChIKey: RMMWJHGPMLSFNU-XGVYYVRWSA-N
• XLogP: 2.72
• TPSA: 100.21 Ų
• 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	536.67
LogP ≤ 5	2.72
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 (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99748535) is (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCN1CCC[C@@H]1CN1C(=O)[C@@H]2[C@@H](C(=O)Nc3cccc(OC)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.

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

The InChIKey is RMMWJHGPMLSFNU-XGVYYVRWSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-3-33-16-8-12-21(33)18-34-26(28(36)31-19-9-5-4-6-10-19)30-15-14-23(39-30)24(25(30)29(34)37)27(35)32-20-11-7-13-22(17-20)38-2/h7,11,13-15,17,19,21,23-26H,3-6,8-10,12,16,18H2,1-2H3,(H,31,36)(H,32,35)/t21-,23+,24+,25+,26+,30+/m1/s1.

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

(1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 536.67 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,7S)-2-N-cyclohexyl-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99748535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).