6-chloro-10-methoxy-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

C24H27ClN6O — CID 56946623

IUPAC6-chloro-10-methoxy-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
SMILESCOc1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIInChI=1S/C24H27ClN6O/c1-30-9-11-31(12-10-30)21-7-6-18-14-17(21)5-3-16-4-8-22(32-2)20(13-16)28-23-19(25)15-26-24(27-18)29-23/h4,6-8,13-15H,3,5,9-12H2,1-2H3,(H2,26,27,28,29)
InChIKeyJFIOXJDLOAVMBY-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.48
Rot. Bonds2

About 6-chloro-10-methoxy-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-10-methoxy-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 56946623) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 6-chloro-10-methoxy-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-10-methoxy-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 CID56946623
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name6-chloro-10-methoxy-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
SMILESCOc1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2
InChIInChI=1S/C24H27ClN6O/c1-30-9-11-31(12-10-30)21-7-6-18-14-17(21)5-3-16-4-8-22(32-2)20(13-16)28-23-19(25)15-26-24(27-18)29-23/h4,6-8,13-15H,3,5,9-12H2,1-2H3,(H2,26,27,28,29)
InChIKeyJFIOXJDLOAVMBY-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

Computed Properties (RDKit)

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

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Related Compounds

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;2,2,2-trifluoroacetic acid
CID 56946618
N-[4-chloro-10-methoxy-12-(4-methylpiperazin-1-yl)-20-oxa-2,6,8,27-tetrazatetracyclo[19.2.2.13,7.19,13]heptacosa-1(23),3(27),4,6,9,11,13(26),21,24-nonaen-23-yl]-N-methylmethanesulfonamide
CID 163560524
tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 158572117
(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)methanamine;pyrrolidine
CID 143884716
N-[12-(4-acetylpiperazin-1-yl)-4-chloro-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide
CID 163466925
1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one
CID 70965024
N-[4-chloro-12-[4-(dimethylamino)piperidin-1-yl]-10-methoxy-19-oxa-2,6,8,26-tetrazatetracyclo[18.2.2.13,7.19,13]hexacosa-1(22),3(26),4,6,9,11,13(25),20,23-nonaen-22-yl]-N-methylmethanesulfonamide
CID 166810865
1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetaldehyde
CID 158731064
2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid)
CID 173129437
2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
CID 70954902
4-chloro-20-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-18-oxa-2,6,8,20,25-pentazapentacyclo[14.6.1.13,7.19,13.017,21]pentacosa-1(23),3(25),4,6,9,11,13(24),16,21-nonaen-19-one
CID 66897227
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-cyanobenzenesulfonamide
CID 69018287

Frequently Asked Questions

What is the IUPAC name of 6-chloro-10-methoxy-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-10-methoxy-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 56946623) is 6-chloro-10-methoxy-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-10-methoxy-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-10-methoxy-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 COc1ccc2cc1Nc1nc(ncc1Cl)Nc1ccc(N3CCN(C)CC3)c(c1)CC2.
What is the InChIKey of 6-chloro-10-methoxy-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 JFIOXJDLOAVMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-30-9-11-31(12-10-30)21-7-6-18-14-17(21)5-3-16-4-8-22(32-2)20(13-16)28-23-19(25)15-26-24(27-18)29-23/h4,6-8,13-15H,3,5,9-12H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 6-chloro-10-methoxy-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-10-methoxy-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 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-10-methoxy-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 56946623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).