6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-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

C24H27ClN6O — CID 56946732

IUPAC6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-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)Nc1cccc(c1)CC2
InChIInChI=1S/C24H27ClN6O/c1-30-8-10-31(11-9-30)21-14-22(32-2)20-13-17(21)7-6-16-4-3-5-18(12-16)27-23-19(25)15-26-24(28-20)29-23/h3-5,12-15H,6-11H2,1-2H3,(H2,26,27,28,29)
InChIKeyPVXFLFNVDPFZIO-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.48
Rot. Bonds2

About 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-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)-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 56946732) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-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)-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 CID56946732
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-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)Nc1cccc(c1)CC2
InChIInChI=1S/C24H27ClN6O/c1-30-8-10-31(11-9-30)21-14-22(32-2)20-13-17(21)7-6-16-4-3-5-18(12-16)27-23-19(25)15-26-24(28-20)29-23/h3-5,12-15H,6-11H2,1-2H3,(H2,26,27,28,29)
InChIKeyPVXFLFNVDPFZIO-UHFFFAOYSA-N
XLogP4.48
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-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)-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)-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 56946732) is 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-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)-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)-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)Nc1cccc(c1)CC2.
What is the InChIKey of 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-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 PVXFLFNVDPFZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-30-8-10-31(11-9-30)21-14-22(32-2)20-13-17(21)7-6-16-4-3-5-18(12-16)27-23-19(25)15-26-24(28-20)29-23/h3-5,12-15H,6-11H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-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)-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 450.97 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-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 56946732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).