(12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one

C37H45N7O4S — CID 171464451

IUPAC(12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CCC3)n1)[C@H](CC(C)(C)C)CCO2
InChIInChI=1S/C37H45N7O4S/c1-24-10-7-11-25(2)34(24)31-19-33-41-36(40-31)42-49(46,47)30-15-8-12-26(18-30)35(45)44(29(16-17-48-33)20-37(3,4)5)23-27-21-38-22-32(39-27)43(6)28-13-9-14-28/h7-8,10-12,15,18-19,21-22,28-29H,9,13-14,16-17,20,23H2,1-6H3,(H,40,41,42)/t29-/m0/s1
InChIKeyZBWFQOHXFVCQJH-LJAQVGFWSA-N
MW683.88 g/mol
LogP6.57
Rot. Bonds6

About (12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one

(12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one (PubChem CID 171464451) has the molecular formula C37H45N7O4S and a molecular weight of 683.88 g/mol. Its IUPAC name is (12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one.

Molecular Properties

Compound Name(12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
PubChem CID171464451
Molecular FormulaC37H45N7O4S
Molecular Weight683.88 g/mol
Exact Mass683.33
IUPAC Name(12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CCC3)n1)[C@H](CC(C)(C)C)CCO2
InChIInChI=1S/C37H45N7O4S/c1-24-10-7-11-25(2)34(24)31-19-33-41-36(40-31)42-49(46,47)30-15-8-12-26(18-30)35(45)44(29(16-17-48-33)20-37(3,4)5)23-27-21-38-22-32(39-27)43(6)28-13-9-14-28/h7-8,10-12,15,18-19,21-22,28-29H,9,13-14,16-17,20,23H2,1-6H3,(H,40,41,42)/t29-/m0/s1
InChIKeyZBWFQOHXFVCQJH-LJAQVGFWSA-N
XLogP6.57
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
The IUPAC name of (12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one (CID 171464451) is (12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one.
What is the SMILES notation for (12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
The canonical SMILES for (12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(Cc1cncc(N(C)C3CCC3)n1)[C@H](CC(C)(C)C)CCO2.
What is the InChIKey of (12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
The InChIKey is ZBWFQOHXFVCQJH-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H45N7O4S/c1-24-10-7-11-25(2)34(24)31-19-33-41-36(40-31)42-49(46,47)30-15-8-12-26(18-30)35(45)44(29(16-17-48-33)20-37(3,4)5)23-27-21-38-22-32(39-27)43(6)28-13-9-14-28/h7-8,10-12,15,18-19,21-22,28-29H,9,13-14,16-17,20,23H2,1-6H3,(H,40,41,42)/t29-/m0/s1.
What are the key properties of (12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
(12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one has a molecular weight of 683.88 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-13-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-6-(2,6-dimethylphenyl)-12-(2,2-dimethylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one is sourced from PubChem (CID 171464451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).