(10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one

C30H37N7O2 — CID 139471902

IUPAC(10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one
SMILESCc1cccc(C)c1N1CC2C3=NC(=NC2C)Nc2ccc(N4CCN(C)CC4)c(c2)OC/C=C\CN3C1=O
InChIInChI=1S/C30H37N7O2/c1-20-8-7-9-21(2)27(20)37-19-24-22(3)31-29-32-23-10-11-25(35-15-13-34(4)14-16-35)26(18-23)39-17-6-5-12-36(30(37)38)28(24)33-29/h5-11,18,22,24H,12-17,19H2,1-4H3,(H,31,32)/b6-5-
InChIKeyKOGSZQNRHDGMFN-WAYWQWQTSA-N
MW527.67 g/mol
LogP4.13
Rot. Bonds2

About (10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one

(10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one (PubChem CID 139471902) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is (10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one.

Molecular Properties

Compound Name(10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one
PubChem CID139471902
Molecular FormulaC30H37N7O2
Molecular Weight527.67 g/mol
Exact Mass527.30
IUPAC Name(10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one
SMILESCc1cccc(C)c1N1CC2C3=NC(=NC2C)Nc2ccc(N4CCN(C)CC4)c(c2)OC/C=C\CN3C1=O
InChIInChI=1S/C30H37N7O2/c1-20-8-7-9-21(2)27(20)37-19-24-22(3)31-29-32-23-10-11-25(35-15-13-34(4)14-16-35)26(18-23)39-17-6-5-12-36(30(37)38)28(24)33-29/h5-11,18,22,24H,12-17,19H2,1-4H3,(H,31,32)/b6-5-
InChIKeyKOGSZQNRHDGMFN-WAYWQWQTSA-N
XLogP4.13
TPSA76.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one with MolForge

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Related Compounds

(10Z)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one
CID 157164504
(10E)-15-(2-chloro-6-methylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10Z)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 159130546
(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one
CID 118689480
(10Z)-15-(2-chloro-6-methylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(11Z)-16-(2-chloro-6-methylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(11E)-16-(2-chloro-6-methylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(10Z)-15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(11Z)-16-(2,6-dimethylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one;(11E)-16-(2,6-dimethylphenyl)-9-oxa-2,14,16,20,21-pentazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3,5,7(23),11,18,21-heptaen-15-one
CID 165075945
16-ethynyl-15-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,19,20-tetrazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaen-14-one
CID 171546692
(10Z)-13-methyl-6-(3-methyl-1,2,4-triazol-1-yl)-18-phenyl-8-oxa-2,13,20,21-tetrazatetracyclo[12.6.1.13,7.015,19]docosa-1(20),3(22),4,6,10,14(21),15(19)-heptaene
CID 56645498
11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
CID 118930337
6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73276828
15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 118689489
(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;N'-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]-N,N,N'-trimethylethane-1,2-diamine;(15Z)-13,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,15,20,22-decaene;(16E)-23-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaene;(16Z)-22-methoxy-11-(4-methylpiperazin-1-yl)-13,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene;(16E)-11-(4-methylpiperazin-1-yl)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 161367683
ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 170593153
1,4-dimethyl-5,8-bis(4-methylpiperazin-1-yl)anthracene-9,10-dione
CID 11133817

Frequently Asked Questions

What is the IUPAC name of (10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one?
The IUPAC name of (10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one (CID 139471902) is (10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one.
What is the SMILES notation for (10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one?
The canonical SMILES for (10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one is Cc1cccc(C)c1N1CC2C3=NC(=NC2C)Nc2ccc(N4CCN(C)CC4)c(c2)OC/C=C\CN3C1=O.
What is the InChIKey of (10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one?
The InChIKey is KOGSZQNRHDGMFN-WAYWQWQTSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-20-8-7-9-21(2)27(20)37-19-24-22(3)31-29-32-23-10-11-25(35-15-13-34(4)14-16-35)26(18-23)39-17-6-5-12-36(30(37)38)28(24)33-29/h5-11,18,22,24H,12-17,19H2,1-4H3,(H,31,32)/b6-5-.
What are the key properties of (10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one?
(10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one has a molecular weight of 527.67 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-15-(2,6-dimethylphenyl)-18-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,20-hexaen-14-one is sourced from PubChem (CID 139471902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).