(11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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

C34H43N5O4S — CID 163243234

IUPAC(11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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-c1nc2nc(c1C)OC[C@@H](CC(C)C)N(C1CC3(CCNCC3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C34H43N5O4S/c1-21(2)16-26-20-43-31-24(5)30(29-22(3)8-6-9-23(29)4)36-33(37-31)38-44(41,42)28-11-7-10-25(17-28)32(40)39(26)27-18-34(19-27)12-14-35-15-13-34/h6-11,17,21,26-27,35H,12-16,18-20H2,1-5H3,(H,36,37,38)/t26-/m1/s1
InChIKeyUKNQEBHHKKDGLI-AREMUKBSSA-N
MW617.82 g/mol
LogP5.65
Rot. Bonds4

About (11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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 163243234) has the molecular formula C34H43N5O4S and a molecular weight of 617.82 g/mol. Its IUPAC name is (11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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 CID163243234
Molecular FormulaC34H43N5O4S
Molecular Weight617.82 g/mol
Exact Mass617.30
IUPAC Name(11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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-c1nc2nc(c1C)OC[C@@H](CC(C)C)N(C1CC3(CCNCC3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C34H43N5O4S/c1-21(2)16-26-20-43-31-24(5)30(29-22(3)8-6-9-23(29)4)36-33(37-31)38-44(41,42)28-11-7-10-25(17-28)32(40)39(26)27-18-34(19-27)12-14-35-15-13-34/h6-11,17,21,26-27,35H,12-16,18-20H2,1-5H3,(H,36,37,38)/t26-/m1/s1
InChIKeyUKNQEBHHKKDGLI-AREMUKBSSA-N
XLogP5.65
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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 163243234) is (11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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-c1nc2nc(c1C)OC[C@@H](CC(C)C)N(C1CC3(CCNCC3)C1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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 UKNQEBHHKKDGLI-AREMUKBSSA-N. The full InChI is InChI=1S/C34H43N5O4S/c1-21(2)16-26-20-43-31-24(5)30(29-22(3)8-6-9-23(29)4)36-33(37-31)38-44(41,42)28-11-7-10-25(17-28)32(40)39(26)27-18-34(19-27)12-14-35-15-13-34/h6-11,17,21,26-27,35H,12-16,18-20H2,1-5H3,(H,36,37,38)/t26-/m1/s1.
What are the key properties of (11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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 617.82 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-methyl-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 163243234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).