5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene

C34H34N6 — CID 166626177

IUPAC5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc5ccccc5cc4nc32)CC1
InChIInChI=1S/C34H34N6/c1-37-11-15-39(16-12-37)25-7-9-27-29(21-25)30-22-26(40-17-13-38(2)14-18-40)8-10-28(30)34-33(27)35-31-19-23-5-3-4-6-24(23)20-32(31)36-34/h3-10,19-22H,11-18H2,1-2H3
InChIKeyXWSJMIAVUYVXPF-UHFFFAOYSA-N
MW526.69 g/mol
LogP5.75
Rot. Bonds2

About 5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene

5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene (PubChem CID 166626177) has the molecular formula C34H34N6 and a molecular weight of 526.69 g/mol. Its IUPAC name is 5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene.

Molecular Properties

Compound Name5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene
PubChem CID166626177
Molecular FormulaC34H34N6
Molecular Weight526.69 g/mol
Exact Mass526.28
IUPAC Name5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc5ccccc5cc4nc32)CC1
InChIInChI=1S/C34H34N6/c1-37-11-15-39(16-12-37)25-7-9-27-29(21-25)30-22-26(40-17-13-38(2)14-18-40)8-10-28(30)34-33(27)35-31-19-23-5-3-4-6-24(23)20-32(31)36-34/h3-10,19-22H,11-18H2,1-2H3
InChIKeyXWSJMIAVUYVXPF-UHFFFAOYSA-N
XLogP5.75
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene?
The IUPAC name of 5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene (CID 166626177) is 5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene.
What is the SMILES notation for 5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene?
The canonical SMILES for 5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene is CN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cc5ccccc5cc4nc32)CC1.
What is the InChIKey of 5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene?
The InChIKey is XWSJMIAVUYVXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6/c1-37-11-15-39(16-12-37)25-7-9-27-29(21-25)30-22-26(40-17-13-38(2)14-18-40)8-10-28(30)34-33(27)35-31-19-23-5-3-4-6-24(23)20-32(31)36-34/h3-10,19-22H,11-18H2,1-2H3.
What are the key properties of 5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene?
5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene has a molecular weight of 526.69 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(4-methylpiperazin-1-yl)-15,26-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 166626177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).