11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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

C34H38N6O2S — CID 167013116

IUPAC11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(Cc1cncc(N3CCCC3)n1)C(COC1CC1)CO2
InChIInChI=1S/C34H38N6O2S/c1-22-7-5-8-23(2)33(22)30-17-32-38-34(37-30)39-43-28-10-6-9-24(15-28)29(25(21-42-32)20-41-27-11-12-27)16-26-18-35-19-31(36-26)40-13-3-4-14-40/h5-10,15,17-19,25,27,29H,3-4,11-14,16,20-21H2,1-2H3,(H,37,38,39)
InChIKeyFMWBGSXXRGPODX-UHFFFAOYSA-N
MW594.79 g/mol
LogP6.78
Rot. Bonds7

About 11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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

11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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 (PubChem CID 167013116) has the molecular formula C34H38N6O2S and a molecular weight of 594.79 g/mol. Its IUPAC name is 11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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.

Molecular Properties

Compound Name11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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
PubChem CID167013116
Molecular FormulaC34H38N6O2S
Molecular Weight594.79 g/mol
Exact Mass594.28
IUPAC Name11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(Cc1cncc(N3CCCC3)n1)C(COC1CC1)CO2
InChIInChI=1S/C34H38N6O2S/c1-22-7-5-8-23(2)33(22)30-17-32-38-34(37-30)39-43-28-10-6-9-24(15-28)29(25(21-42-32)20-41-27-11-12-27)16-26-18-35-19-31(36-26)40-13-3-4-14-40/h5-10,15,17-19,25,27,29H,3-4,11-14,16,20-21H2,1-2H3,(H,37,38,39)
InChIKeyFMWBGSXXRGPODX-UHFFFAOYSA-N
XLogP6.78
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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?
The IUPAC name of 11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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 (CID 167013116) is 11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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.
What is the SMILES notation for 11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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?
The canonical SMILES for 11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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 is Cc1cccc(C)c1-c1cc2nc(n1)NSc1cccc(c1)C(Cc1cncc(N3CCCC3)n1)C(COC1CC1)CO2.
What is the InChIKey of 11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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?
The InChIKey is FMWBGSXXRGPODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2S/c1-22-7-5-8-23(2)33(22)30-17-32-38-34(37-30)39-43-28-10-6-9-24(15-28)29(25(21-42-32)20-41-27-11-12-27)16-26-18-35-19-31(36-26)40-13-3-4-14-40/h5-10,15,17-19,25,27,29H,3-4,11-14,16,20-21H2,1-2H3,(H,37,38,39).
What are the key properties of 11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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?
11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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 has a molecular weight of 594.79 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclopropyloxymethyl)-6-(2,6-dimethylphenyl)-12-[(6-pyrrolidin-1-ylpyrazin-2-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 is sourced from PubChem (CID 167013116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).