5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene

C29H31N7 — CID 166629241

IUPAC5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cnccc4nc32)CC1
InChIInChI=1S/C29H31N7/c1-33-9-13-35(14-10-33)20-3-5-22-24(17-20)25-18-21(36-15-11-34(2)12-16-36)4-6-23(25)29-28(22)31-26-7-8-30-19-27(26)32-29/h3-8,17-19H,9-16H2,1-2H3
InChIKeyWJWPHCJLMYVPSX-UHFFFAOYSA-N
MW477.62 g/mol
LogP3.99
Rot. Bonds2

About 5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene

5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene (PubChem CID 166629241) has the molecular formula C29H31N7 and a molecular weight of 477.62 g/mol. Its IUPAC name is 5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene.

Molecular Properties

Compound Name5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
PubChem CID166629241
Molecular FormulaC29H31N7
Molecular Weight477.62 g/mol
Exact Mass477.26
IUPAC Name5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
SMILESCN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cnccc4nc32)CC1
InChIInChI=1S/C29H31N7/c1-33-9-13-35(14-10-33)20-3-5-22-24(17-20)25-18-21(36-15-11-34(2)12-16-36)4-6-23(25)29-28(22)31-26-7-8-30-19-27(26)32-29/h3-8,17-19H,9-16H2,1-2H3
InChIKeyWJWPHCJLMYVPSX-UHFFFAOYSA-N
XLogP3.99
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene?
The IUPAC name of 5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene (CID 166629241) is 5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene.
What is the SMILES notation for 5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene?
The canonical SMILES for 5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene is CN1CCN(c2ccc3c(c2)c2cc(N4CCN(C)CC4)ccc2c2nc4cnccc4nc32)CC1.
What is the InChIKey of 5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene?
The InChIKey is WJWPHCJLMYVPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7/c1-33-9-13-35(14-10-33)20-3-5-22-24(17-20)25-18-21(36-15-11-34(2)12-16-36)4-6-23(25)29-28(22)31-26-7-8-30-19-27(26)32-29/h3-8,17-19H,9-16H2,1-2H3.
What are the key properties of 5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene?
5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene has a molecular weight of 477.62 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(4-methylpiperazin-1-yl)-15,18,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene is sourced from PubChem (CID 166629241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).