(10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one

C26H26N6O4S — CID 170667448

IUPAC(10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one
SMILESC/N=C1\C=C(\N)S(=O)(=O)Nc2nc(cc(-c3c(C)cccc3C)n2)OC2CN(Cc3ccccc32)C1=O
InChIInChI=1S/C26H26N6O4S/c1-15-7-6-8-16(2)24(15)19-12-23-30-26(29-19)31-37(34,35)22(27)11-20(28-3)25(33)32-13-17-9-4-5-10-18(17)21(14-32)36-23/h4-12,21H,13-14,27H2,1-3H3,(H,29,30,31)/b22-11-,28-20+
InChIKeySIKPZXHNDRCALB-WPLARYOYSA-N
MW518.60 g/mol
LogP2.85
Rot. Bonds1

About (10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one

(10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one (PubChem CID 170667448) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is (10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one.

Molecular Properties

Compound Name(10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one
PubChem CID170667448
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Name(10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one
SMILESC/N=C1\C=C(\N)S(=O)(=O)Nc2nc(cc(-c3c(C)cccc3C)n2)OC2CN(Cc3ccccc32)C1=O
InChIInChI=1S/C26H26N6O4S/c1-15-7-6-8-16(2)24(15)19-12-23-30-26(29-19)31-37(34,35)22(27)11-20(28-3)25(33)32-13-17-9-4-5-10-18(17)21(14-32)36-23/h4-12,21H,13-14,27H2,1-3H3,(H,29,30,31)/b22-11-,28-20+
InChIKeySIKPZXHNDRCALB-WPLARYOYSA-N
XLogP2.85
TPSA139.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one with MolForge

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Related Compounds

12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.019,24]octacosa-3(28),4,6,10,12,14(27),19,21,23-nonaen-2-one;molecular hydrogen
CID 163245777
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-phenyl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171465288
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163244883
12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.018,23]octacosa-3(28),4,6,10,12,14(27),18,20,22-nonaen-2-one
CID 163246184
(3R)-17-(2,6-dimethylphenyl)-13,13-dioxo-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one
CID 163246134
18-(2,6-dimethylphenyl)-14,14-dioxospiro[2-oxa-14λ6-thia-7,15,17,20-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),9(21),10,12,16,18-hexaene-4,1'-cyclopropane]-8-one
CID 170667275
10-(3-tert-butylphenyl)-6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;ethane;molecular hydrogen
CID 163244949
6-(2,6-dimethylphenyl)-10-naphthalen-2-yl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170410067
5-(2,6-dimethylphenyl)-9,9-dioxo-2-oxa-9λ6-thia-6,8,12,13,16,22-hexazatetracyclo[14.3.1.13,7.110,13]docosa-3(22),4,6,10(21),11-pentaen-15-one
CID 170667494
12-(2,6-dimethylphenyl)-8,8-dioxo-18-(pyridin-2-ylmethyl)-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 167013855
(10R)-10,12-dibenzyl-6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163244938
(16R,20S)-12-(2,6-dimethylphenyl)-8,8-dioxo-20-propan-2-yl-15-oxa-8λ6-thia-1,9,11,18,22-pentazatetracyclo[14.4.1.13,7.110,14]tricosa-3(23),4,6,10,12,14(22)-hexaen-2-one
CID 163246192

Frequently Asked Questions

What is the IUPAC name of (10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one?
The IUPAC name of (10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one (CID 170667448) is (10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one.
What is the SMILES notation for (10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one?
The canonical SMILES for (10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one is C/N=C1\C=C(\N)S(=O)(=O)Nc2nc(cc(-c3c(C)cccc3C)n2)OC2CN(Cc3ccccc32)C1=O.
What is the InChIKey of (10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one?
The InChIKey is SIKPZXHNDRCALB-WPLARYOYSA-N. The full InChI is InChI=1S/C26H26N6O4S/c1-15-7-6-8-16(2)24(15)19-12-23-30-26(29-19)31-37(34,35)22(27)11-20(28-3)25(33)32-13-17-9-4-5-10-18(17)21(14-32)36-23/h4-12,21H,13-14,27H2,1-3H3,(H,29,30,31)/b22-11-,28-20+.
What are the key properties of (10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one?
(10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one has a molecular weight of 518.60 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-amino-5-(2,6-dimethylphenyl)-12-methylimino-9,9-dioxo-2-oxa-9λ6-thia-6,8,14,23-tetrazatetracyclo[12.7.1.13,7.016,21]tricosa-3(23),4,6,10,16,18,20-heptaen-13-one is sourced from PubChem (CID 170667448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).