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

C29H32N8O3S — CID 175789800

IUPAC10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one
SMILESN[C@@H]1c2cccnc2CC12CCN(c1cnc(Sc3ccnc4c3OCC3CN(CC5(O)CC5)C(=O)N43)cn1)CC2
InChIInChI=1S/C29H32N8O3S/c30-25-19-2-1-8-31-20(19)12-28(25)6-10-35(11-7-28)22-13-34-23(14-33-22)41-21-3-9-32-26-24(21)40-16-18-15-36(27(38)37(18)26)17-29(39)4-5-29/h1-3,8-9,13-14,18,25,39H,4-7,10-12,15-17,30H2/t18?,25-/m1/s1
InChIKeyWESVONQTXNDNOB-IXXGTQFESA-N
MW572.70 g/mol
LogP2.79
Rot. Bonds5

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

10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one (PubChem CID 175789800) has the molecular formula C29H32N8O3S and a molecular weight of 572.70 g/mol. Its IUPAC name is 10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one
PubChem CID175789800
Molecular FormulaC29H32N8O3S
Molecular Weight572.70 g/mol
Exact Mass572.23
IUPAC Name10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one
SMILESN[C@@H]1c2cccnc2CC12CCN(c1cnc(Sc3ccnc4c3OCC3CN(CC5(O)CC5)C(=O)N43)cn1)CC2
InChIInChI=1S/C29H32N8O3S/c30-25-19-2-1-8-31-20(19)12-28(25)6-10-35(11-7-28)22-13-34-23(14-33-22)41-21-3-9-32-26-24(21)40-16-18-15-36(27(38)37(18)26)17-29(39)4-5-29/h1-3,8-9,13-14,18,25,39H,4-7,10-12,15-17,30H2/t18?,25-/m1/s1
InChIKeyWESVONQTXNDNOB-IXXGTQFESA-N
XLogP2.79
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-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-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one?
The IUPAC name of 10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one (CID 175789800) is 10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-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-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for 10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one is N[C@@H]1c2cccnc2CC12CCN(c1cnc(Sc3ccnc4c3OCC3CN(CC5(O)CC5)C(=O)N43)cn1)CC2.
What is the InChIKey of 10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one?
The InChIKey is WESVONQTXNDNOB-IXXGTQFESA-N. The full InChI is InChI=1S/C29H32N8O3S/c30-25-19-2-1-8-31-20(19)12-28(25)6-10-35(11-7-28)22-13-34-23(14-33-22)41-21-3-9-32-26-24(21)40-16-18-15-36(27(38)37(18)26)17-29(39)4-5-29/h1-3,8-9,13-14,18,25,39H,4-7,10-12,15-17,30H2/t18?,25-/m1/s1.
What are the key properties of 10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one?
10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one has a molecular weight of 572.70 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-4-[(1-hydroxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 175789800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).