(11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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

C43H54N6O5S — CID 170417775

IUPAC(11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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(CC2CCCCC2)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(Cc1ncccc1N1CCOCC1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C43H54N6O5S/c1-29-12-9-15-32(24-31-13-7-6-8-14-31)38(29)39-30(2)40-46-42(45-39)47-55(51,52)35-17-10-16-33(25-35)41(50)49(34(28-54-40)26-43(3,4)5)27-36-37(18-11-19-44-36)48-20-22-53-23-21-48/h9-12,15-19,25,31,34H,6-8,13-14,20-24,26-28H2,1-5H3,(H,45,46,47)/t34-/m1/s1
InChIKeyFJMZPEYMYNAWSR-UUWRZZSWSA-N
MW767.01 g/mol
LogP7.76
Rot. Bonds7

About (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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 170417775) has the molecular formula C43H54N6O5S and a molecular weight of 767.01 g/mol. Its IUPAC name is (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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 CID170417775
Molecular FormulaC43H54N6O5S
Molecular Weight767.01 g/mol
Exact Mass766.39
IUPAC Name(11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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(CC2CCCCC2)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(Cc1ncccc1N1CCOCC1)C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C43H54N6O5S/c1-29-12-9-15-32(24-31-13-7-6-8-14-31)38(29)39-30(2)40-46-42(45-39)47-55(51,52)35-17-10-16-33(25-35)41(50)49(34(28-54-40)26-43(3,4)5)27-36-37(18-11-19-44-36)48-20-22-53-23-21-48/h9-12,15-19,25,31,34H,6-8,13-14,20-24,26-28H2,1-5H3,(H,45,46,47)/t34-/m1/s1
InChIKeyFJMZPEYMYNAWSR-UUWRZZSWSA-N
XLogP7.76
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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 170417775) is (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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(CC2CCCCC2)c1-c1nc2nc(c1C)OC[C@@H](CC(C)(C)C)N(Cc1ncccc1N1CCOCC1)C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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 FJMZPEYMYNAWSR-UUWRZZSWSA-N. The full InChI is InChI=1S/C43H54N6O5S/c1-29-12-9-15-32(24-31-13-7-6-8-14-31)38(29)39-30(2)40-46-42(45-39)47-55(51,52)35-17-10-16-33(25-35)41(50)49(34(28-54-40)26-43(3,4)5)27-36-37(18-11-19-44-36)48-20-22-53-23-21-48/h9-12,15-19,25,31,34H,6-8,13-14,20-24,26-28H2,1-5H3,(H,45,46,47)/t34-/m1/s1.
What are the key properties of (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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 767.01 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-[2-(cyclohexylmethyl)-6-methylphenyl]-11-(2,2-dimethylpropyl)-7-methyl-12-[(3-morpholin-4-yl-2-pyridinyl)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 170417775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).