[6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol

C29H39N5O5S — CID 146477656

IUPAC[6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol
SMILESCOCOCC1CC2COc3c(Sc4cnc(N5CCC6(CC5)COC5(CCC5)C6)c(CO)n4)ccnc3N2C1
InChIInChI=1S/C29H39N5O5S/c1-36-19-37-15-20-11-21-16-38-25-23(3-8-30-27(25)34(21)13-20)40-24-12-31-26(22(14-35)32-24)33-9-6-28(7-10-33)17-29(39-18-28)4-2-5-29/h3,8,12,20-21,35H,2,4-7,9-11,13-19H2,1H3
InChIKeyGOZZUAPEXHDOCI-UHFFFAOYSA-N
MW569.73 g/mol
LogP3.65
Rot. Bonds8

About [6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol

[6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol (PubChem CID 146477656) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is [6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol
PubChem CID146477656
Molecular FormulaC29H39N5O5S
Molecular Weight569.73 g/mol
Exact Mass569.27
IUPAC Name[6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol
SMILESCOCOCC1CC2COc3c(Sc4cnc(N5CCC6(CC5)COC5(CCC5)C6)c(CO)n4)ccnc3N2C1
InChIInChI=1S/C29H39N5O5S/c1-36-19-37-15-20-11-21-16-38-25-23(3-8-30-27(25)34(21)13-20)40-24-12-31-26(22(14-35)32-24)33-9-6-28(7-10-33)17-29(39-18-28)4-2-5-29/h3,8,12,20-21,35H,2,4-7,9-11,13-19H2,1H3
InChIKeyGOZZUAPEXHDOCI-UHFFFAOYSA-N
XLogP3.65
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol?
The IUPAC name of [6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol (CID 146477656) is [6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol.
What is the SMILES notation for [6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol?
The canonical SMILES for [6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol is COCOCC1CC2COc3c(Sc4cnc(N5CCC6(CC5)COC5(CCC5)C6)c(CO)n4)ccnc3N2C1.
What is the InChIKey of [6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol?
The InChIKey is GOZZUAPEXHDOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-36-19-37-15-20-11-21-16-38-25-23(3-8-30-27(25)34(21)13-20)40-24-12-31-26(22(14-35)32-24)33-9-6-28(7-10-33)17-29(39-18-28)4-2-5-29/h3,8,12,20-21,35H,2,4-7,9-11,13-19H2,1H3.
What are the key properties of [6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol?
[6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol has a molecular weight of 569.73 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-(13-oxa-9-azadispiro[3.1.56.24]tridecan-9-yl)pyrazin-2-yl]methanol is sourced from PubChem (CID 146477656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).