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

C30H41ClN4O4 — CID 99751683

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

(1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99751683) has the molecular formula C30H41ClN4O4 and a molecular weight of 557.14 g/mol. Its IUPAC name is (1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99751683
• Molecular Formula: C30H41ClN4O4
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.28
• IUPAC Name: (1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H41ClN4O4/c1-3-15-34(16-4-2)17-18-35-26(28(37)32-21-10-6-5-7-11-21)30-14-13-23(39-30)24(25(30)29(35)38)27(36)33-22-12-8-9-20(31)19-22/h8-9,12-14,19,21,23-26H,3-7,10-11,15-18H2,1-2H3,(H,32,37)(H,33,36)/t23-,24+,25-,26+,30-/m0/s1
• InChIKey: NIEIFBZEORZXSF-CDQOISDYSA-N
• XLogP: 4.00
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99751683) is (1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-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)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cccc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.

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

The InChIKey is NIEIFBZEORZXSF-CDQOISDYSA-N. The full InChI is InChI=1S/C30H41ClN4O4/c1-3-15-34(16-4-2)17-18-35-26(28(37)32-21-10-6-5-7-11-21)30-14-13-23(39-30)24(25(30)29(35)38)27(36)33-22-12-8-9-20(31)19-22/h8-9,12-14,19,21,23-26H,3-7,10-11,15-18H2,1-2H3,(H,32,37)(H,33,36)/t23-,24+,25-,26+,30-/m0/s1.

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

(1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 557.14 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6S,7S)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99751683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).