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

C28H33N9O3S — CID 175789760

IUPAC10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one
SMILESCOCCN1CC2COc3c(Sc4ncc(N5CCC6(CC5)Cc5ncccc5[C@H]6N)nc4N)ccnc3N2C1=O
InChIInChI=1S/C28H33N9O3S/c1-39-12-11-36-15-17-16-40-22-20(4-8-32-25(22)37(17)27(36)38)41-26-24(30)34-21(14-33-26)35-9-5-28(6-10-35)13-19-18(23(28)29)3-2-7-31-19/h2-4,7-8,14,17,23H,5-6,9-13,15-16,29H2,1H3,(H2,30,34)/t17?,23-/m1/s1
InChIKeyRPSKWVZGMWHPOY-IRCUZVAFSA-N
MW575.70 g/mol
LogP2.49
Rot. Bonds6

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

10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one (PubChem CID 175789760) has the molecular formula C28H33N9O3S and a molecular weight of 575.70 g/mol. Its IUPAC name is 10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one
PubChem CID175789760
Molecular FormulaC28H33N9O3S
Molecular Weight575.70 g/mol
Exact Mass575.24
IUPAC Name10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one
SMILESCOCCN1CC2COc3c(Sc4ncc(N5CCC6(CC5)Cc5ncccc5[C@H]6N)nc4N)ccnc3N2C1=O
InChIInChI=1S/C28H33N9O3S/c1-39-12-11-36-15-17-16-40-22-20(4-8-32-25(22)37(17)27(36)38)41-26-24(30)34-21(14-33-26)35-9-5-28(6-10-35)13-19-18(23(28)29)3-2-7-31-19/h2-4,7-8,14,17,23H,5-6,9-13,15-16,29H2,1H3,(H2,30,34)/t17?,23-/m1/s1
InChIKeyRPSKWVZGMWHPOY-IRCUZVAFSA-N
XLogP2.49
TPSA148.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one?
The IUPAC name of 10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one (CID 175789760) is 10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one.
What is the SMILES notation for 10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for 10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one is COCCN1CC2COc3c(Sc4ncc(N5CCC6(CC5)Cc5ncccc5[C@H]6N)nc4N)ccnc3N2C1=O.
What is the InChIKey of 10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one?
The InChIKey is RPSKWVZGMWHPOY-IRCUZVAFSA-N. The full InChI is InChI=1S/C28H33N9O3S/c1-39-12-11-36-15-17-16-40-22-20(4-8-32-25(22)37(17)27(36)38)41-26-24(30)34-21(14-33-26)35-9-5-28(6-10-35)13-19-18(23(28)29)3-2-7-31-19/h2-4,7-8,14,17,23H,5-6,9-13,15-16,29H2,1H3,(H2,30,34)/t17?,23-/m1/s1.
What are the key properties of 10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one?
10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one has a molecular weight of 575.70 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-amino-5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-(2-methoxyethyl)-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 175789760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).