13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane

C39H51N5O2S — CID 163245976

IUPAC13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane
SMILESCC.Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C1C(c3ncc(OC(C)C)cn3)CCCC(CC(C)C)C1CO2
InChIInChI=1S/C37H45N5O2S.C2H6/c1-22(2)16-26-12-9-15-30(36-38-19-28(20-39-36)44-23(3)4)35-27-13-8-14-29(17-27)45-42-37-40-32(18-33(41-37)43-21-31(26)35)34-24(5)10-7-11-25(34)6;1-2/h7-8,10-11,13-14,17-20,22-23,26,30-31,35H,9,12,15-16,21H2,1-6H3,(H,40,41,42);1-2H3
InChIKeyGJAJOKRCAHDOTL-UHFFFAOYSA-N
MW653.94 g/mol
LogP10.21
Rot. Bonds6

About 13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane

13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane (PubChem CID 163245976) has the molecular formula C39H51N5O2S and a molecular weight of 653.94 g/mol. Its IUPAC name is 13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane.

Molecular Properties

Compound Name13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane
PubChem CID163245976
Molecular FormulaC39H51N5O2S
Molecular Weight653.94 g/mol
Exact Mass653.38
IUPAC Name13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane
SMILESCC.Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C1C(c3ncc(OC(C)C)cn3)CCCC(CC(C)C)C1CO2
InChIInChI=1S/C37H45N5O2S.C2H6/c1-22(2)16-26-12-9-15-30(36-38-19-28(20-39-36)44-23(3)4)35-27-13-8-14-29(17-27)45-42-37-40-32(18-33(41-37)43-21-31(26)35)34-24(5)10-7-11-25(34)6;1-2/h7-8,10-11,13-14,17-20,22-23,26,30-31,35H,9,12,15-16,21H2,1-6H3,(H,40,41,42);1-2H3
InChIKeyGJAJOKRCAHDOTL-UHFFFAOYSA-N
XLogP10.21
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.94
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane with MolForge

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Related Compounds

6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[2-(5-propan-2-yloxy-2-pyridinyl)cyclobutyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170415207
(11R)-11-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-12-[(5-propan-2-yloxypyrimidin-2-yl)methyl]-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 hydrogen
CID 163244626
propan-2-yl 4-[6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 163245409
(11S)-12-(3,3-dimethylcyclobutyl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170416092
(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(3-phenylmethoxycyclobutyl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170416154
12-(2,6-dimethylphenyl)-8-(2-methylpropyl)-16,16-dioxo-4-(5-propan-2-yloxypyrimidin-2-yl)-9-oxa-16λ6-thia-3,13,15,22-tetrazatetracyclo[15.3.1.110,14.03,7]docosa-1(21),10(22),11,13,17,19-hexaen-2-one
CID 170667392
4-[[(11R)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-13-methoxy-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]cyclohexan-1-one
CID 163244746
4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine
CID 170418127
3-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N,N-dimethylcyclobutan-1-amine
CID 170413374
6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
CID 163245566
6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-12-[(1,3-dimethylpyrrolo[2,3-b]pyridin-6-yl)methyl]-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene;ethane
CID 163244563
12-[(6-chloro-3-fluoro-2-pyridinyl)methyl]-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene
CID 163244098

Frequently Asked Questions

What is the IUPAC name of 13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane?
The IUPAC name of 13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane (CID 163245976) is 13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane.
What is the SMILES notation for 13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane?
The canonical SMILES for 13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane is CC.Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C1C(c3ncc(OC(C)C)cn3)CCCC(CC(C)C)C1CO2.
What is the InChIKey of 13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane?
The InChIKey is GJAJOKRCAHDOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O2S.C2H6/c1-22(2)16-26-12-9-15-30(36-38-19-28(20-39-36)44-23(3)4)35-27-13-8-14-29(17-27)45-42-37-40-32(18-33(41-37)43-21-31(26)35)34-24(5)10-7-11-25(34)6;1-2/h7-8,10-11,13-14,17-20,22-23,26,30-31,35H,9,12,15-16,21H2,1-6H3,(H,40,41,42);1-2H3.
What are the key properties of 13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane?
13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane has a molecular weight of 653.94 g/mol, XLogP of 10.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,6-dimethylphenyl)-7-(2-methylpropyl)-3-(5-propan-2-yloxypyrimidin-2-yl)-10-oxa-17-thia-14,16,23-triazatetracyclo[16.3.1.111,15.02,8]tricosa-1(22),11(23),12,14,18,20-hexaene;ethane is sourced from PubChem (CID 163245976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).