(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

C36H45N5O6S — CID 170401750

IUPAC(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCN(C(=O)[C@H](C)O)CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C36H45N5O6S/c1-22(2)16-27-21-47-31-18-30(32-23(3)8-6-9-24(32)4)37-35(38-31)39-48(45,46)29-11-7-10-26(17-29)34(44)41(27)28-19-36(20-28)12-14-40(15-13-36)33(43)25(5)42/h6-11,17-18,22,25,27-28,42H,12-16,19-21H2,1-5H3,(H,37,38,39)/t25-,27+/m0/s1
InChIKeyLGYJNGPATBAOHB-AHKZPQOWSA-N
MW675.85 g/mol
LogP4.96
Rot. Bonds5

About (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

(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 (PubChem CID 170401750) has the molecular formula C36H45N5O6S and a molecular weight of 675.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170401750
Molecular FormulaC36H45N5O6S
Molecular Weight675.85 g/mol
Exact Mass675.31
IUPAC Name(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCN(C(=O)[C@H](C)O)CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C36H45N5O6S/c1-22(2)16-27-21-47-31-18-30(32-23(3)8-6-9-24(32)4)37-35(38-31)39-48(45,46)29-11-7-10-26(17-29)34(44)41(27)28-19-36(20-28)12-14-40(15-13-36)33(43)25(5)42/h6-11,17-18,22,25,27-28,42H,12-16,19-21H2,1-5H3,(H,37,38,39)/t25-,27+/m0/s1
InChIKeyLGYJNGPATBAOHB-AHKZPQOWSA-N
XLogP4.96
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.85
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CCN(C(=O)[C@H](C)O)CC3)C1)[C@H](CC(C)C)CO2.
What is the InChIKey of (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?
The InChIKey is LGYJNGPATBAOHB-AHKZPQOWSA-N. The full InChI is InChI=1S/C36H45N5O6S/c1-22(2)16-27-21-47-31-18-30(32-23(3)8-6-9-24(32)4)37-35(38-31)39-48(45,46)29-11-7-10-26(17-29)34(44)41(27)28-19-36(20-28)12-14-40(15-13-36)33(43)25(5)42/h6-11,17-18,22,25,27-28,42H,12-16,19-21H2,1-5H3,(H,37,38,39)/t25-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 675.85 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170401750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).