(11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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

C38H37N7O4S — CID 169233385

IUPAC(11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cnc3cc(C4(C)CC4)n(C)c3n1)[C@H](CC1=C=CC1)CO2
InChIInChI=1S/C38H37N7O4S/c1-23-8-5-9-24(2)34(23)30-19-33-42-37(41-30)43-50(47,48)29-13-7-12-26(17-29)36(46)45(28(22-49-33)16-25-10-6-11-25)21-27-20-39-31-18-32(38(3)14-15-38)44(4)35(31)40-27/h5-9,12-13,17-20,28H,10,14-16,21-22H2,1-4H3,(H,41,42,43)/t28-/m1/s1
InChIKeyLCKFCYXRVOOUDY-MUUNZHRXSA-N
MW687.83 g/mol
LogP6.17
Rot. Bonds6

About (11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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

(11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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 (PubChem CID 169233385) has the molecular formula C38H37N7O4S and a molecular weight of 687.83 g/mol. Its IUPAC name is (11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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.

Molecular Properties

Compound Name(11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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
PubChem CID169233385
Molecular FormulaC38H37N7O4S
Molecular Weight687.83 g/mol
Exact Mass687.26
IUPAC Name(11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cnc3cc(C4(C)CC4)n(C)c3n1)[C@H](CC1=C=CC1)CO2
InChIInChI=1S/C38H37N7O4S/c1-23-8-5-9-24(2)34(23)30-19-33-42-37(41-30)43-50(47,48)29-13-7-12-26(17-29)36(46)45(28(22-49-33)16-25-10-6-11-25)21-27-20-39-31-18-32(38(3)14-15-38)44(4)35(31)40-27/h5-9,12-13,17-20,28H,10,14-16,21-22H2,1-4H3,(H,41,42,43)/t28-/m1/s1
InChIKeyLCKFCYXRVOOUDY-MUUNZHRXSA-N
XLogP6.17
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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?
The IUPAC name of (11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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 169233385) is (11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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.
What is the SMILES notation for (11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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?
The canonical SMILES for (11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cnc3cc(C4(C)CC4)n(C)c3n1)[C@H](CC1=C=CC1)CO2.
What is the InChIKey of (11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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?
The InChIKey is LCKFCYXRVOOUDY-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H37N7O4S/c1-23-8-5-9-24(2)34(23)30-19-33-42-37(41-30)43-50(47,48)29-13-7-12-26(17-29)36(46)45(28(22-49-33)16-25-10-6-11-25)21-27-20-39-31-18-32(38(3)14-15-38)44(4)35(31)40-27/h5-9,12-13,17-20,28H,10,14-16,21-22H2,1-4H3,(H,41,42,43)/t28-/m1/s1.
What are the key properties of (11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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?
(11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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 has a molecular weight of 687.83 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(cyclobuta-1,2-dien-1-ylmethyl)-6-(2,6-dimethylphenyl)-12-[[5-methyl-6-(1-methylcyclopropyl)pyrrolo[2,3-b]pyrazin-3-yl]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 is sourced from PubChem (CID 169233385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).