[3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

C27H34N2O6 — CID 176586869

About [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

[3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (PubChem CID 176586869) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.

Molecular Properties

• Compound Name: [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
• PubChem CID: 176586869
• Molecular Formula: C27H34N2O6
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.24
• IUPAC Name: [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
• SMILES: CC[C@@]12C=C(C(=O)OCCC(=O)OCCOCCO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
• InChI: InChI=1S/C27H34N2O6/c1-2-27-10-5-11-28-12-8-20-19-6-3-4-7-21(19)29(24(20)25(27)28)22(18-27)26(32)35-14-9-23(31)34-17-16-33-15-13-30/h3-4,6-7,18,25,30H,2,5,8-17H2,1H3/t25-,27+/m1/s1
• InChIKey: APUWXJAMDIEQCV-VPUSJEBWSA-N
• XLogP: 3.07
• TPSA: 90.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?

The IUPAC name of [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate (CID 176586869) is [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate.

What is the SMILES notation for [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?

The canonical SMILES for [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is CC[C@@]12C=C(C(=O)OCCC(=O)OCCOCCO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.

What is the InChIKey of [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?

The InChIKey is APUWXJAMDIEQCV-VPUSJEBWSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-2-27-10-5-11-28-12-8-20-19-6-3-4-7-21(19)29(24(20)25(27)28)22(18-27)26(32)35-14-9-23(31)34-17-16-33-15-13-30/h3-4,6-7,18,25,30H,2,5,8-17H2,1H3/t25-,27+/m1/s1.

What are the key properties of [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate?

[3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate is sourced from PubChem (CID 176586869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).