(18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

C31H34N4O6 — CID 170724276

About (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

(18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione (PubChem CID 170724276) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione.

Molecular Properties

• Compound Name: (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
• PubChem CID: 170724276
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
• SMILES: C=C(C)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3
• InChI: InChI=1S/C31H34N4O6/c1-5-31(41-18(2)3)23-13-25-28-21(16-35(25)29(36)22(23)17-40-30(31)37)20(15-34-8-6-33(4)7-9-34)19-12-26-27(14-24(19)32-28)39-11-10-38-26/h12-14H,2,5-11,15-17H2,1,3-4H3/t31-/m0/s1
• InChIKey: PAAREIJOLRWKLB-HKBQPEDESA-N
• XLogP: 3.16
• TPSA: 95.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?

The IUPAC name of (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione (CID 170724276) is (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione.

What is the SMILES notation for (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?

The canonical SMILES for (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione is C=C(C)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3.

What is the InChIKey of (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?

The InChIKey is PAAREIJOLRWKLB-HKBQPEDESA-N. The full InChI is InChI=1S/C31H34N4O6/c1-5-31(41-18(2)3)23-13-25-28-21(16-35(25)29(36)22(23)17-40-30(31)37)20(15-34-8-6-33(4)7-9-34)19-12-26-27(14-24(19)32-28)39-11-10-38-26/h12-14H,2,5-11,15-17H2,1,3-4H3/t31-/m0/s1.

What are the key properties of (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione?

(18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione has a molecular weight of 558.64 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione is sourced from PubChem (CID 170724276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).