6-chloro-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-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

C26H31ClN6O2S — CID 56946626

IUPAC6-chloro-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-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
SMILESCC(C)S(=O)(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIInChI=1S/C26H31ClN6O2S/c1-17(2)36(34,35)24-9-5-18-4-6-19-15-20(7-8-23(19)33-12-10-32(3)11-13-33)29-26-28-16-21(27)25(31-26)30-22(24)14-18/h5,7-9,14-17H,4,6,10-13H2,1-3H3,(H2,28,29,30,31)
InChIKeyCALYEAJTMOGFMG-UHFFFAOYSA-N
MW527.09 g/mol
LogP4.65
Rot. Bonds3

About 6-chloro-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-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)-10-propan-2-ylsulfonyl-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 56946626) has the molecular formula C26H31ClN6O2S and a molecular weight of 527.09 g/mol. Its IUPAC name is 6-chloro-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-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)-10-propan-2-ylsulfonyl-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 CID56946626
Molecular FormulaC26H31ClN6O2S
Molecular Weight527.09 g/mol
Exact Mass526.19
IUPAC Name6-chloro-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-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
SMILESCC(C)S(=O)(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIInChI=1S/C26H31ClN6O2S/c1-17(2)36(34,35)24-9-5-18-4-6-19-15-20(7-8-23(19)33-12-10-32(3)11-13-33)29-26-28-16-21(27)25(31-26)30-22(24)14-18/h5,7-9,14-17H,4,6,10-13H2,1-3H3,(H2,28,29,30,31)
InChIKeyCALYEAJTMOGFMG-UHFFFAOYSA-N
XLogP4.65
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.09
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-10-propan-2-ylsulfonyl-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)-10-propan-2-ylsulfonyl-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 56946626) is 6-chloro-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-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)-10-propan-2-ylsulfonyl-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)-10-propan-2-ylsulfonyl-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 CC(C)S(=O)(=O)c1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2.
What is the InChIKey of 6-chloro-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-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 CALYEAJTMOGFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2S/c1-17(2)36(34,35)24-9-5-18-4-6-19-15-20(7-8-23(19)33-12-10-32(3)11-13-33)29-26-28-16-21(27)25(31-26)30-22(24)14-18/h5,7-9,14-17H,4,6,10-13H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 6-chloro-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-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)-10-propan-2-ylsulfonyl-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 527.09 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-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 56946626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).