17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

C50H36N8O6 — CID 165367324

IUPAC17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5ccccc5nc4c4ccc(c2c34)C(=O)N1CCCN1CCN(CCCN2C(=O)c3ccc4c(=O)n5c6ccccc6nc5c5ccc(c3c45)C2=O)CC1
InChIInChI=1S/C50H36N8O6/c59-45-29-13-11-27-39-33(49(63)57-37-9-3-1-7-35(37)51-43(27)57)17-15-31(41(29)39)47(61)55(45)21-5-19-53-23-25-54(26-24-53)20-6-22-56-46(60)30-14-12-28-40-34(18-16-32(42(30)40)48(56)62)50(64)58-38-10-4-2-8-36(38)52-44(28)58/h1-4,7-18H,5-6,19-26H2
InChIKeyIKGKWWCKCPUQRV-UHFFFAOYSA-N
MW844.89 g/mol
LogP5.79
Rot. Bonds8

About 17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione

17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 165367324) has the molecular formula C50H36N8O6 and a molecular weight of 844.89 g/mol. Its IUPAC name is 17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID165367324
Molecular FormulaC50H36N8O6
Molecular Weight844.89 g/mol
Exact Mass844.28
IUPAC Name17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5ccccc5nc4c4ccc(c2c34)C(=O)N1CCCN1CCN(CCCN2C(=O)c3ccc4c(=O)n5c6ccccc6nc5c5ccc(c3c45)C2=O)CC1
InChIInChI=1S/C50H36N8O6/c59-45-29-13-11-27-39-33(49(63)57-37-9-3-1-7-35(37)51-43(27)57)17-15-31(41(29)39)47(61)55(45)21-5-19-53-23-25-54(26-24-53)20-6-22-56-46(60)30-14-12-28-40-34(18-16-32(42(30)40)48(56)62)50(64)58-38-10-4-2-8-36(38)52-44(28)58/h1-4,7-18H,5-6,19-26H2
InChIKeyIKGKWWCKCPUQRV-UHFFFAOYSA-N
XLogP5.79
TPSA149.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.89
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione (CID 165367324) is 17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is O=C1c2ccc3c(=O)n4c5ccccc5nc4c4ccc(c2c34)C(=O)N1CCCN1CCN(CCCN2C(=O)c3ccc4c(=O)n5c6ccccc6nc5c5ccc(c3c45)C2=O)CC1.
What is the InChIKey of 17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is IKGKWWCKCPUQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N8O6/c59-45-29-13-11-27-39-33(49(63)57-37-9-3-1-7-35(37)51-43(27)57)17-15-31(41(29)39)47(61)55(45)21-5-19-53-23-25-54(26-24-53)20-6-22-56-46(60)30-14-12-28-40-34(18-16-32(42(30)40)48(56)62)50(64)58-38-10-4-2-8-36(38)52-44(28)58/h1-4,7-18H,5-6,19-26H2.
What are the key properties of 17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione?
17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 844.89 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-[4-[3-(11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaen-17-yl)propyl]piperazin-1-yl]propyl]-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 165367324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).