(11R)-12-[[5-[cyclobutyl(methyl)amino]-3-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

C37H44N6O4S — CID 171464344

IUPAC(11R)-12-[[5-[cyclobutyl(methyl)amino]-3-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CCC3)c1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C37H44N6O4S/c1-24-10-7-11-25(2)34(24)32-18-33-40-36(39-32)41-48(45,46)31-15-8-12-27(17-31)35(44)43(30(23-47-33)19-37(3,4)5)22-26-16-29(21-38-20-26)42(6)28-13-9-14-28/h7-8,10-12,15-18,20-21,28,30H,9,13-14,19,22-23H2,1-6H3,(H,39,40,41)/t30-/m1/s1
InChIKeyPLXMMBCRXTWAIA-SSEXGKCCSA-N
MW668.86 g/mol
LogP6.78
Rot. Bonds6

About (11R)-12-[[5-[cyclobutyl(methyl)amino]-3-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-[[5-[cyclobutyl(methyl)amino]-3-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 171464344) has the molecular formula C37H44N6O4S and a molecular weight of 668.86 g/mol. Its IUPAC name is (11R)-12-[[5-[cyclobutyl(methyl)amino]-3-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-[[5-[cyclobutyl(methyl)amino]-3-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 CID171464344
Molecular FormulaC37H44N6O4S
Molecular Weight668.86 g/mol
Exact Mass668.31
IUPAC Name(11R)-12-[[5-[cyclobutyl(methyl)amino]-3-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CCC3)c1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C37H44N6O4S/c1-24-10-7-11-25(2)34(24)32-18-33-40-36(39-32)41-48(45,46)31-15-8-12-27(17-31)35(44)43(30(23-47-33)19-37(3,4)5)22-26-16-29(21-38-20-26)42(6)28-13-9-14-28/h7-8,10-12,15-18,20-21,28,30H,9,13-14,19,22-23H2,1-6H3,(H,39,40,41)/t30-/m1/s1
InChIKeyPLXMMBCRXTWAIA-SSEXGKCCSA-N
XLogP6.78
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-12-[[5-[cyclobutyl(methyl)amino]-3-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-[[5-[cyclobutyl(methyl)amino]-3-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-[[5-[cyclobutyl(methyl)amino]-3-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 171464344) is (11R)-12-[[5-[cyclobutyl(methyl)amino]-3-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-[[5-[cyclobutyl(methyl)amino]-3-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-[[5-[cyclobutyl(methyl)amino]-3-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 Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CCC3)c1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of (11R)-12-[[5-[cyclobutyl(methyl)amino]-3-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 PLXMMBCRXTWAIA-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H44N6O4S/c1-24-10-7-11-25(2)34(24)32-18-33-40-36(39-32)41-48(45,46)31-15-8-12-27(17-31)35(44)43(30(23-47-33)19-37(3,4)5)22-26-16-29(21-38-20-26)42(6)28-13-9-14-28/h7-8,10-12,15-18,20-21,28,30H,9,13-14,19,22-23H2,1-6H3,(H,39,40,41)/t30-/m1/s1.
What are the key properties of (11R)-12-[[5-[cyclobutyl(methyl)amino]-3-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-[[5-[cyclobutyl(methyl)amino]-3-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 668.86 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[[5-[cyclobutyl(methyl)amino]-3-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 171464344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).