21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

C32H32N4O5 — CID 11295832

IUPAC21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCN3CCN(Cc4ccccc4)CC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C32H32N4O5/c1-38-27-14-22-23(15-28(27)39-2)32(37)36(13-12-34-8-10-35(11-9-34)19-21-6-4-3-5-7-21)31-24-16-29-30(41-20-40-29)17-26(24)33-18-25(22)31/h3-7,14-18H,8-13,19-20H2,1-2H3
InChIKeyODDIQIDHCJJRSO-UHFFFAOYSA-N
MW552.63 g/mol
LogP4.27
Rot. Bonds7

About 21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one

21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (PubChem CID 11295832) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is 21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.

Molecular Properties

Compound Name21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
PubChem CID11295832
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Name21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
SMILESCOc1cc2c(=O)n(CCN3CCN(Cc4ccccc4)CC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C32H32N4O5/c1-38-27-14-22-23(15-28(27)39-2)32(37)36(13-12-34-8-10-35(11-9-34)19-21-6-4-3-5-7-21)31-24-16-29-30(41-20-40-29)17-26(24)33-18-25(22)31/h3-7,14-18H,8-13,19-20H2,1-2H3
InChIKeyODDIQIDHCJJRSO-UHFFFAOYSA-N
XLogP4.27
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The IUPAC name of 21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one (CID 11295832) is 21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one.
What is the SMILES notation for 21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The canonical SMILES for 21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is COc1cc2c(=O)n(CCN3CCN(Cc4ccccc4)CC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
The InChIKey is ODDIQIDHCJJRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-38-27-14-22-23(15-28(27)39-2)32(37)36(13-12-34-8-10-35(11-9-34)19-21-6-4-3-5-7-21)31-24-16-29-30(41-20-40-29)17-26(24)33-18-25(22)31/h3-7,14-18H,8-13,19-20H2,1-2H3.
What are the key properties of 21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one?
21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one has a molecular weight of 552.63 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-(4-benzylpiperazin-1-yl)ethyl]-16,17-dimethoxy-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one is sourced from PubChem (CID 11295832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).