(11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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

C38H45N7O4S — CID 171465314

IUPAC(11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N3CCC34CCC4)n1)[C@H](CCC(C)(C)C)CO2
InChIInChI=1S/C38H45N7O4S/c1-25-9-6-10-26(2)34(25)31-20-33-42-36(41-31)43-50(47,48)30-12-7-11-27(19-30)35(46)44(29(24-49-33)13-16-37(3,4)5)23-28-21-39-22-32(40-28)45-18-17-38(45)14-8-15-38/h6-7,9-12,19-22,29H,8,13-18,23-24H2,1-5H3,(H,41,42,43)/t29-/m1/s1
InChIKeyGKVVUNWWXHRYTR-GDLZYMKVSA-N
MW695.89 g/mol
LogP6.71
Rot. Bonds6

About (11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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

(11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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 (PubChem CID 171465314) has the molecular formula C38H45N7O4S and a molecular weight of 695.89 g/mol. Its IUPAC name is (11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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.

Molecular Properties

Compound Name(11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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
PubChem CID171465314
Molecular FormulaC38H45N7O4S
Molecular Weight695.89 g/mol
Exact Mass695.33
IUPAC Name(11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N3CCC34CCC4)n1)[C@H](CCC(C)(C)C)CO2
InChIInChI=1S/C38H45N7O4S/c1-25-9-6-10-26(2)34(25)31-20-33-42-36(41-31)43-50(47,48)30-12-7-11-27(19-30)35(46)44(29(24-49-33)13-16-37(3,4)5)23-28-21-39-22-32(40-28)45-18-17-38(45)14-8-15-38/h6-7,9-12,19-22,29H,8,13-18,23-24H2,1-5H3,(H,41,42,43)/t29-/m1/s1
InChIKeyGKVVUNWWXHRYTR-GDLZYMKVSA-N
XLogP6.71
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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?
The IUPAC name of (11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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 171465314) is (11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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.
What is the SMILES notation for (11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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?
The canonical SMILES for (11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N3CCC34CCC4)n1)[C@H](CCC(C)(C)C)CO2.
What is the InChIKey of (11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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?
The InChIKey is GKVVUNWWXHRYTR-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H45N7O4S/c1-25-9-6-10-26(2)34(25)31-20-33-42-36(41-31)43-50(47,48)30-12-7-11-27(19-30)35(46)44(29(24-49-33)13-16-37(3,4)5)23-28-21-39-22-32(40-28)45-18-17-38(45)14-8-15-38/h6-7,9-12,19-22,29H,8,13-18,23-24H2,1-5H3,(H,41,42,43)/t29-/m1/s1.
What are the key properties of (11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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?
(11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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 has a molecular weight of 695.89 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[[6-(1-azaspiro[3.3]heptan-1-yl)pyrazin-2-yl]methyl]-11-(3,3-dimethylbutyl)-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 is sourced from PubChem (CID 171465314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).