2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide

C35H44N6O5S — CID 170401647

IUPAC2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(n1)C(=O)N(C1CC3(CC(C(=O)N(C)C)C3)C1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C35H44N6O5S/c1-21-10-8-11-22(2)30(21)27-14-28-38-33(37-27)39-47(44,45)29-13-9-12-26(36-29)32(43)41(25(20-46-28)17-34(3,4)5)24-18-35(19-24)15-23(16-35)31(42)40(6)7/h8-14,23-25H,15-20H2,1-7H3,(H,37,38,39)/t23?,24?,25-,35?/m1/s1
InChIKeyBFPQBAMUYIPARH-FFFSEQKMSA-N
MW660.84 g/mol
LogP5.24
Rot. Bonds4

About 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide

2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide (PubChem CID 170401647) has the molecular formula C35H44N6O5S and a molecular weight of 660.84 g/mol. Its IUPAC name is 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound Name2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide
PubChem CID170401647
Molecular FormulaC35H44N6O5S
Molecular Weight660.84 g/mol
Exact Mass660.31
IUPAC Name2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(n1)C(=O)N(C1CC3(CC(C(=O)N(C)C)C3)C1)[C@H](CC(C)(C)C)CO2
InChIInChI=1S/C35H44N6O5S/c1-21-10-8-11-22(2)30(21)27-14-28-38-33(37-27)39-47(44,45)29-13-9-12-26(36-29)32(43)41(25(20-46-28)17-34(3,4)5)24-18-35(19-24)15-23(16-35)31(42)40(6)7/h8-14,23-25H,15-20H2,1-7H3,(H,37,38,39)/t23?,24?,25-,35?/m1/s1
InChIKeyBFPQBAMUYIPARH-FFFSEQKMSA-N
XLogP5.24
TPSA134.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide?
The IUPAC name of 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide (CID 170401647) is 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(n1)C(=O)N(C1CC3(CC(C(=O)N(C)C)C3)C1)[C@H](CC(C)(C)C)CO2.
What is the InChIKey of 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide?
The InChIKey is BFPQBAMUYIPARH-FFFSEQKMSA-N. The full InChI is InChI=1S/C35H44N6O5S/c1-21-10-8-11-22(2)30(21)27-14-28-38-33(37-27)39-47(44,45)29-13-9-12-26(36-29)32(43)41(25(20-46-28)17-34(3,4)5)24-18-35(19-24)15-23(16-35)31(42)40(6)7/h8-14,23-25H,15-20H2,1-7H3,(H,37,38,39)/t23?,24?,25-,35?/m1/s1.
What are the key properties of 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide?
2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide has a molecular weight of 660.84 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,18,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]-N,N-dimethylspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 170401647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).