(11R)-12-[[6-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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

C38H46N6O5S — CID 171464407

IUPAC(11R)-12-[[6-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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
SMILESCOc1cc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)nc(N(C)C2CCC2)c1
InChIInChI=1S/C38H46N6O5S/c1-24-11-8-12-25(2)35(24)32-20-34-41-37(40-32)42-50(46,47)31-16-9-13-26(17-31)36(45)44(29(23-49-34)21-38(3,4)5)22-27-18-30(48-7)19-33(39-27)43(6)28-14-10-15-28/h8-9,11-13,16-20,28-29H,10,14-15,21-23H2,1-7H3,(H,40,41,42)/t29-/m1/s1
InChIKeyRJTQTWONNPJPDQ-GDLZYMKVSA-N
MW698.89 g/mol
LogP6.79
Rot. Bonds7

About (11R)-12-[[6-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464407) has the molecular formula C38H46N6O5S and a molecular weight of 698.89 g/mol. Its IUPAC name is (11R)-12-[[6-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 CID171464407
Molecular FormulaC38H46N6O5S
Molecular Weight698.89 g/mol
Exact Mass698.33
IUPAC Name(11R)-12-[[6-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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
SMILESCOc1cc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)nc(N(C)C2CCC2)c1
InChIInChI=1S/C38H46N6O5S/c1-24-11-8-12-25(2)35(24)32-20-34-41-37(40-32)42-50(46,47)31-16-9-13-26(17-31)36(45)44(29(23-49-34)21-38(3,4)5)22-27-18-30(48-7)19-33(39-27)43(6)28-14-10-15-28/h8-9,11-13,16-20,28-29H,10,14-15,21-23H2,1-7H3,(H,40,41,42)/t29-/m1/s1
InChIKeyRJTQTWONNPJPDQ-GDLZYMKVSA-N
XLogP6.79
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.89
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-12-[[6-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464407) is (11R)-12-[[6-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 COc1cc(CN2C(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c4c(C)cccc4C)n3)OC[C@H]2CC(C)(C)C)nc(N(C)C2CCC2)c1.
What is the InChIKey of (11R)-12-[[6-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 RJTQTWONNPJPDQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H46N6O5S/c1-24-11-8-12-25(2)35(24)32-20-34-41-37(40-32)42-50(46,47)31-16-9-13-26(17-31)36(45)44(29(23-49-34)21-38(3,4)5)22-27-18-30(48-7)19-33(39-27)43(6)28-14-10-15-28/h8-9,11-13,16-20,28-29H,10,14-15,21-23H2,1-7H3,(H,40,41,42)/t29-/m1/s1.
What are the key properties of (11R)-12-[[6-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 698.89 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[[6-[cyclobutyl(methyl)amino]-4-methoxy-2-pyridinyl]methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-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 171464407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).