(11R)-11-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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

C39H39N5O5S — CID 169233678

IUPAC(11R)-11-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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(Cc1ccc3oc(C4(C)CC4)cc3n1)[C@H](CC13CC(C1)C3)CO2
InChIInChI=1S/C39H39N5O5S/c1-23-6-4-7-24(2)35(23)31-16-34-42-37(41-31)43-50(46,47)29-9-5-8-26(14-29)36(45)44(28(22-48-34)20-39-17-25(18-39)19-39)21-27-10-11-32-30(40-27)15-33(49-32)38(3)12-13-38/h4-11,14-16,25,28H,12-13,17-22H2,1-3H3,(H,41,42,43)/t25?,28-,39?/m1/s1
InChIKeyBPRDDNXIWWSDQR-CCULVBIOSA-N
MW689.84 g/mol
LogP7.35
Rot. Bonds6

About (11R)-11-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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 169233678) has the molecular formula C39H39N5O5S and a molecular weight of 689.84 g/mol. Its IUPAC name is (11R)-11-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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 CID169233678
Molecular FormulaC39H39N5O5S
Molecular Weight689.84 g/mol
Exact Mass689.27
IUPAC Name(11R)-11-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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(Cc1ccc3oc(C4(C)CC4)cc3n1)[C@H](CC13CC(C1)C3)CO2
InChIInChI=1S/C39H39N5O5S/c1-23-6-4-7-24(2)35(23)31-16-34-42-37(41-31)43-50(46,47)29-9-5-8-26(14-29)36(45)44(28(22-48-34)20-39-17-25(18-39)19-39)21-27-10-11-32-30(40-27)15-33(49-32)38(3)12-13-38/h4-11,14-16,25,28H,12-13,17-22H2,1-3H3,(H,41,42,43)/t25?,28-,39?/m1/s1
InChIKeyBPRDDNXIWWSDQR-CCULVBIOSA-N
XLogP7.35
TPSA127.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-11-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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 169233678) is (11R)-11-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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(Cc1ccc3oc(C4(C)CC4)cc3n1)[C@H](CC13CC(C1)C3)CO2.
What is the InChIKey of (11R)-11-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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 BPRDDNXIWWSDQR-CCULVBIOSA-N. The full InChI is InChI=1S/C39H39N5O5S/c1-23-6-4-7-24(2)35(23)31-16-34-42-37(41-31)43-50(46,47)29-9-5-8-26(14-29)36(45)44(28(22-48-34)20-39-17-25(18-39)19-39)21-27-10-11-32-30(40-27)15-33(49-32)38(3)12-13-38/h4-11,14-16,25,28H,12-13,17-22H2,1-3H3,(H,41,42,43)/t25?,28-,39?/m1/s1.
What are the key properties of (11R)-11-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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 689.84 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(1-bicyclo[1.1.1]pentanylmethyl)-6-(2,6-dimethylphenyl)-12-[[2-(1-methylcyclopropyl)furo[3,2-b]pyridin-5-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 169233678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).