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

C29H36N8O3S — CID 146477484

IUPAC1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
SMILESCOCOCC1CC2COc3c(Sc4ncc(N5CCC6(CC5)Cc5ncccc5C6N)nc4N)ccnc3N2C1
InChIInChI=1S/C29H36N8O3S/c1-38-17-39-15-18-11-19-16-40-24-22(4-8-33-27(24)37(19)14-18)41-28-26(31)35-23(13-34-28)36-9-5-29(6-10-36)12-21-20(25(29)30)3-2-7-32-21/h2-4,7-8,13,18-19,25H,5-6,9-12,14-17,30H2,1H3,(H2,31,35)
InChIKeyVOHJNJREZGGBHF-UHFFFAOYSA-N
MW576.73 g/mol
LogP3.05
Rot. Bonds7

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

1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (PubChem CID 146477484) has the molecular formula C29H36N8O3S and a molecular weight of 576.73 g/mol. Its IUPAC name is 1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.

Molecular Properties

Compound Name1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
PubChem CID146477484
Molecular FormulaC29H36N8O3S
Molecular Weight576.73 g/mol
Exact Mass576.26
IUPAC Name1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
SMILESCOCOCC1CC2COc3c(Sc4ncc(N5CCC6(CC5)Cc5ncccc5C6N)nc4N)ccnc3N2C1
InChIInChI=1S/C29H36N8O3S/c1-38-17-39-15-18-11-19-16-40-24-22(4-8-33-27(24)37(19)14-18)41-28-26(31)35-23(13-34-28)36-9-5-29(6-10-36)12-21-20(25(29)30)3-2-7-32-21/h2-4,7-8,13,18-19,25H,5-6,9-12,14-17,30H2,1H3,(H2,31,35)
InChIKeyVOHJNJREZGGBHF-UHFFFAOYSA-N
XLogP3.05
TPSA137.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The IUPAC name of 1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (CID 146477484) is 1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.
What is the SMILES notation for 1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The canonical SMILES for 1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is COCOCC1CC2COc3c(Sc4ncc(N5CCC6(CC5)Cc5ncccc5C6N)nc4N)ccnc3N2C1.
What is the InChIKey of 1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
The InChIKey is VOHJNJREZGGBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3S/c1-38-17-39-15-18-11-19-16-40-24-22(4-8-33-27(24)37(19)14-18)41-28-26(31)35-23(13-34-28)36-9-5-29(6-10-36)12-21-20(25(29)30)3-2-7-32-21/h2-4,7-8,13,18-19,25H,5-6,9-12,14-17,30H2,1H3,(H2,31,35).
What are the key properties of 1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?
1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine has a molecular weight of 576.73 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-amino-5-[[4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is sourced from PubChem (CID 146477484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).