6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene

C27H33ClN6O3S — CID 56946734

IUPAC6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene
SMILESCOc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cc(ccc1S(=O)(=O)C(C)C)CC2
InChIInChI=1S/C27H33ClN6O3S/c1-17(2)38(35,36)25-8-6-18-5-7-19-14-21(24(37-4)15-23(19)34-11-9-33(3)10-12-34)31-27-29-16-20(28)26(32-27)30-22(25)13-18/h6,8,13-17H,5,7,9-12H2,1-4H3,(H2,29,30,31,32)
InChIKeyKABKBCZNMKYISM-UHFFFAOYSA-N
MW557.12 g/mol
LogP4.66
Rot. Bonds4

About 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene

6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene (PubChem CID 56946734) has the molecular formula C27H33ClN6O3S and a molecular weight of 557.12 g/mol. Its IUPAC name is 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene.

Molecular Properties

Compound Name6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene
PubChem CID56946734
Molecular FormulaC27H33ClN6O3S
Molecular Weight557.12 g/mol
Exact Mass556.20
IUPAC Name6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene
SMILESCOc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cc(ccc1S(=O)(=O)C(C)C)CC2
InChIInChI=1S/C27H33ClN6O3S/c1-17(2)38(35,36)25-8-6-18-5-7-19-14-21(24(37-4)15-23(19)34-11-9-33(3)10-12-34)31-27-29-16-20(28)26(32-27)30-22(25)13-18/h6,8,13-17H,5,7,9-12H2,1-4H3,(H2,29,30,31,32)
InChIKeyKABKBCZNMKYISM-UHFFFAOYSA-N
XLogP4.66
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.12
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene?
The IUPAC name of 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene (CID 56946734) is 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene.
What is the SMILES notation for 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene?
The canonical SMILES for 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene is COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(Cl)c(n1)Nc1cc(ccc1S(=O)(=O)C(C)C)CC2.
What is the InChIKey of 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene?
The InChIKey is KABKBCZNMKYISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O3S/c1-17(2)38(35,36)25-8-6-18-5-7-19-14-21(24(37-4)15-23(19)34-11-9-33(3)10-12-34)31-27-29-16-20(28)26(32-27)30-22(25)13-18/h6,8,13-17H,5,7,9-12H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene?
6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene has a molecular weight of 557.12 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-10-propan-2-ylsulfonyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene is sourced from PubChem (CID 56946734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).