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

C30H37N7O3S — CID 158855319

IUPAC[3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
SMILESCCOC[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)Cc5ncccc5[C@H]6N)c(CO)n4)ccnc3N2C1
InChIInChI=1S/C30H37N7O3S/c1-2-39-17-19-12-20-18-40-26-24(5-9-33-29(26)37(20)15-19)41-25-14-34-28(23(16-38)35-25)36-10-6-30(7-11-36)13-22-21(27(30)31)4-3-8-32-22/h3-5,8-9,14,19-20,27,38H,2,6-7,10-13,15-18,31H2,1H3/t19-,20-,27+/m0/s1
InChIKeyKNDAGQVBAZZGGY-OWOAZTCBSA-N
MW575.74 g/mol
LogP3.38
Rot. Bonds7

About [3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol

[3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol (PubChem CID 158855319) has the molecular formula C30H37N7O3S and a molecular weight of 575.74 g/mol. Its IUPAC name is [3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
PubChem CID158855319
Molecular FormulaC30H37N7O3S
Molecular Weight575.74 g/mol
Exact Mass575.27
IUPAC Name[3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
SMILESCCOC[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)Cc5ncccc5[C@H]6N)c(CO)n4)ccnc3N2C1
InChIInChI=1S/C30H37N7O3S/c1-2-39-17-19-12-20-18-40-26-24(5-9-33-29(26)37(20)15-19)41-25-14-34-28(23(16-38)35-25)36-10-6-30(7-11-36)13-22-21(27(30)31)4-3-8-32-22/h3-5,8-9,14,19-20,27,38H,2,6-7,10-13,15-18,31H2,1H3/t19-,20-,27+/m0/s1
InChIKeyKNDAGQVBAZZGGY-OWOAZTCBSA-N
XLogP3.38
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol?
The IUPAC name of [3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol (CID 158855319) is [3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol?
The canonical SMILES for [3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol is CCOC[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)Cc5ncccc5[C@H]6N)c(CO)n4)ccnc3N2C1.
What is the InChIKey of [3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol?
The InChIKey is KNDAGQVBAZZGGY-OWOAZTCBSA-N. The full InChI is InChI=1S/C30H37N7O3S/c1-2-39-17-19-12-20-18-40-26-24(5-9-33-29(26)37(20)15-19)41-25-14-34-28(23(16-38)35-25)36-10-6-30(7-11-36)13-22-21(27(30)31)4-3-8-32-22/h3-5,8-9,14,19-20,27,38H,2,6-7,10-13,15-18,31H2,1H3/t19-,20-,27+/m0/s1.
What are the key properties of [3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol?
[3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol has a molecular weight of 575.74 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[[(4S,6S)-4-(ethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol is sourced from PubChem (CID 158855319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).