6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene

C23H25ClN6 — CID 56946619

IUPAC6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene
SMILESCN1CCN(c2ccc3cc2CCc2cccc(c2)Nc2nc(ncc2Cl)N3)CC1
InChIInChI=1S/C23H25ClN6/c1-29-9-11-30(12-10-29)21-8-7-19-14-17(21)6-5-16-3-2-4-18(13-16)26-22-20(24)15-25-23(27-19)28-22/h2-4,7-8,13-15H,5-6,9-12H2,1H3,(H2,25,26,27,28)
InChIKeyRHSIIHDRBGUMAX-UHFFFAOYSA-N
MW420.95 g/mol
LogP4.47
Rot. Bonds1

About 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene

6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene (PubChem CID 56946619) has the molecular formula C23H25ClN6 and a molecular weight of 420.95 g/mol. Its IUPAC name is 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene.

Molecular Properties

Compound Name6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene
PubChem CID56946619
Molecular FormulaC23H25ClN6
Molecular Weight420.95 g/mol
Exact Mass420.18
IUPAC Name6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene
SMILESCN1CCN(c2ccc3cc2CCc2cccc(c2)Nc2nc(ncc2Cl)N3)CC1
InChIInChI=1S/C23H25ClN6/c1-29-9-11-30(12-10-29)21-8-7-19-14-17(21)6-5-16-3-2-4-18(13-16)26-22-20(24)15-25-23(27-19)28-22/h2-4,7-8,13-15H,5-6,9-12H2,1H3,(H2,25,26,27,28)
InChIKeyRHSIIHDRBGUMAX-UHFFFAOYSA-N
XLogP4.47
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene?
The IUPAC name of 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene (CID 56946619) is 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene.
What is the SMILES notation for 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene?
The canonical SMILES for 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene is CN1CCN(c2ccc3cc2CCc2cccc(c2)Nc2nc(ncc2Cl)N3)CC1.
What is the InChIKey of 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene?
The InChIKey is RHSIIHDRBGUMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6/c1-29-9-11-30(12-10-29)21-8-7-19-14-17(21)6-5-16-3-2-4-18(13-16)26-22-20(24)15-25-23(27-19)28-22/h2-4,7-8,13-15H,5-6,9-12H2,1H3,(H2,25,26,27,28).
What are the key properties of 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene?
6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene has a molecular weight of 420.95 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene is sourced from PubChem (CID 56946619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).