[6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl]methanol

C30H36N6O4S — CID 146477473

IUPAC[6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
SMILESCOCOCC1CC2COc3c(Sc4cnc(N5CCC6(CC5)Cc5cccnc5C6)c(CO)n4)ccnc3N2C1
InChIInChI=1S/C30H36N6O4S/c1-38-19-39-17-20-11-22-18-40-27-25(4-8-32-29(27)36(22)15-20)41-26-14-33-28(24(16-37)34-26)35-9-5-30(6-10-35)12-21-3-2-7-31-23(21)13-30/h2-4,7-8,14,20,22,37H,5-6,9-13,15-19H2,1H3
InChIKeyBCMOTAMJDUKEKE-UHFFFAOYSA-N
MW576.72 g/mol
LogP3.50
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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl]methanol (PubChem CID 146477473) has the molecular formula C30H36N6O4S and a molecular weight of 576.72 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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
PubChem CID146477473
Molecular FormulaC30H36N6O4S
Molecular Weight576.72 g/mol
Exact Mass576.25
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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
SMILESCOCOCC1CC2COc3c(Sc4cnc(N5CCC6(CC5)Cc5cccnc5C6)c(CO)n4)ccnc3N2C1
InChIInChI=1S/C30H36N6O4S/c1-38-19-39-17-20-11-22-18-40-27-25(4-8-32-29(27)36(22)15-20)41-26-14-33-28(24(16-37)34-26)35-9-5-30(6-10-35)12-21-3-2-7-31-23(21)13-30/h2-4,7-8,14,20,22,37H,5-6,9-13,15-19H2,1H3
InChIKeyBCMOTAMJDUKEKE-UHFFFAOYSA-N
XLogP3.50
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 53.50
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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl]methanol (CID 146477473) is [6-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-3-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl]methanol is COCOCC1CC2COc3c(Sc4cnc(N5CCC6(CC5)Cc5cccnc5C6)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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl]methanol?
The InChIKey is BCMOTAMJDUKEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4S/c1-38-19-39-17-20-11-22-18-40-27-25(4-8-32-29(27)36(22)15-20)41-26-14-33-28(24(16-37)34-26)35-9-5-30(6-10-35)12-21-3-2-7-31-23(21)13-30/h2-4,7-8,14,20,22,37H,5-6,9-13,15-19H2,1H3.
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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl]methanol has a molecular weight of 576.72 g/mol, XLogP of 3.50, 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-spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-ylpyrazin-2-yl]methanol is sourced from PubChem (CID 146477473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).