13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one

C40H46N6O4S — CID 169096367

IUPAC13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(c3cccc(N(C)C4CC5(CC5)C4)n3)CCC(C(C)C)C1CO2
InChIInChI=1S/C40H46N6O4S/c1-24(2)30-15-16-33(31-13-8-14-35(41-31)45(5)28-21-40(22-28)17-18-40)46-34(30)23-50-36-20-32(37-25(3)9-6-10-26(37)4)42-39(43-36)44-51(48,49)29-12-7-11-27(19-29)38(46)47/h6-14,19-20,24,28,30,33-34H,15-18,21-23H2,1-5H3,(H,42,43,44)
InChIKeyQFQWNWVQDLOBRC-UHFFFAOYSA-N
MW706.91 g/mol
LogP7.35
Rot. Bonds5

About 13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one

13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one (PubChem CID 169096367) has the molecular formula C40H46N6O4S and a molecular weight of 706.91 g/mol. Its IUPAC name is 13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one.

Molecular Properties

Compound Name13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
PubChem CID169096367
Molecular FormulaC40H46N6O4S
Molecular Weight706.91 g/mol
Exact Mass706.33
IUPAC Name13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(c3cccc(N(C)C4CC5(CC5)C4)n3)CCC(C(C)C)C1CO2
InChIInChI=1S/C40H46N6O4S/c1-24(2)30-15-16-33(31-13-8-14-35(41-31)45(5)28-21-40(22-28)17-18-40)46-34(30)23-50-36-20-32(37-25(3)9-6-10-26(37)4)42-39(43-36)44-51(48,49)29-12-7-11-27(19-29)38(46)47/h6-14,19-20,24,28,30,33-34H,15-18,21-23H2,1-5H3,(H,42,43,44)
InChIKeyQFQWNWVQDLOBRC-UHFFFAOYSA-N
XLogP7.35
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one with MolForge

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Related Compounds

12-(2,6-dimethylphenyl)-4-[3-methyl-6-[methyl(spiro[2.3]hexan-5-yl)amino]pyrazin-2-yl]-16,16-dioxo-6-propan-2-yl-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one
CID 170667372
(11R)-6-(2,6-dimethylphenyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-11-(2-methylpropyl)-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 163245302
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[2-[3-fluoro-6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]cyclobutyl]-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 170401832
(8S,9R)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-18,18-dioxo-8-propan-2-yl-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one
CID 176971392
(11R)-12-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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 171465412
6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-(2,2,2-trifluoroethyl)-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 163245140
(11R)-6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-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;hydrochloride
CID 169101970
(11R)-12-(7-acetyl-7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 163245289
(11R)-6-(2,6-dimethylphenyl)-12-[7-[(2S)-2-hydroxypropanoyl]-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-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 170401750
(11R)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[3.3]heptan-2-yl-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-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;molecular hydrogen;propan-2-amine
CID 163245516
(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[[6-[methyl(oxan-4-yl)amino]-2-pyridinyl]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
CID 163244821
(11R)-12-[7-(2,2-difluoroethyl)-7-azaspiro[3.5]nonan-2-yl]-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-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 170401306

Frequently Asked Questions

What is the IUPAC name of 13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The IUPAC name of 13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one (CID 169096367) is 13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one.
What is the SMILES notation for 13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The canonical SMILES for 13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N1C(c3cccc(N(C)C4CC5(CC5)C4)n3)CCC(C(C)C)C1CO2.
What is the InChIKey of 13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
The InChIKey is QFQWNWVQDLOBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O4S/c1-24(2)30-15-16-33(31-13-8-14-35(41-31)45(5)28-21-40(22-28)17-18-40)46-34(30)23-50-36-20-32(37-25(3)9-6-10-26(37)4)42-39(43-36)44-51(48,49)29-12-7-11-27(19-29)38(46)47/h6-14,19-20,24,28,30,33-34H,15-18,21-23H2,1-5H3,(H,42,43,44).
What are the key properties of 13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one?
13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one has a molecular weight of 706.91 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,6-dimethylphenyl)-4-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-17,17-dioxo-7-propan-2-yl-10-oxa-17λ6-thia-3,14,16,23-tetrazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one is sourced from PubChem (CID 169096367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).