10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one

C28H37N7O5S — CID 175789785

IUPAC10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one
SMILESCOC1(CN2CC3COc4c(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)c(CO)n5)ccnc4N3C2=O)CC1
InChIInChI=1S/C28H37N7O5S/c1-17-23(29)27(16-40-17)6-9-33(10-7-27)24-19(13-36)32-21(11-31-24)41-20-3-8-30-25-22(20)39-14-18-12-34(26(37)35(18)25)15-28(38-2)4-5-28/h3,8,11,17-18,23,36H,4-7,9-10,12-16,29H2,1-2H3/t17-,18?,23+/m0/s1
InChIKeyZZDDDXVUQZPLBS-MMQQLJCSSA-N
MW583.72 g/mol
LogP2.03
Rot. Bonds7

About 10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one

10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one (PubChem CID 175789785) has the molecular formula C28H37N7O5S and a molecular weight of 583.72 g/mol. Its IUPAC name is 10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)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-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one
PubChem CID175789785
Molecular FormulaC28H37N7O5S
Molecular Weight583.72 g/mol
Exact Mass583.26
IUPAC Name10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one
SMILESCOC1(CN2CC3COc4c(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)c(CO)n5)ccnc4N3C2=O)CC1
InChIInChI=1S/C28H37N7O5S/c1-17-23(29)27(16-40-17)6-9-33(10-7-27)24-19(13-36)32-21(11-31-24)41-20-3-8-30-25-22(20)39-14-18-12-34(26(37)35(18)25)15-28(38-2)4-5-28/h3,8,11,17-18,23,36H,4-7,9-10,12-16,29H2,1-2H3/t17-,18?,23+/m0/s1
InChIKeyZZDDDXVUQZPLBS-MMQQLJCSSA-N
XLogP2.03
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.72
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)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-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)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-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one (CID 175789785) is 10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)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-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)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-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one is COC1(CN2CC3COc4c(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)c(CO)n5)ccnc4N3C2=O)CC1.
What is the InChIKey of 10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one?
The InChIKey is ZZDDDXVUQZPLBS-MMQQLJCSSA-N. The full InChI is InChI=1S/C28H37N7O5S/c1-17-23(29)27(16-40-17)6-9-33(10-7-27)24-19(13-36)32-21(11-31-24)41-20-3-8-30-25-22(20)39-14-18-12-34(26(37)35(18)25)15-28(38-2)4-5-28/h3,8,11,17-18,23,36H,4-7,9-10,12-16,29H2,1-2H3/t17-,18?,23+/m0/s1.
What are the key properties of 10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)methyl]-8-oxa-2,4,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-3-one?
10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)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 583.72 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-[(1-methoxycyclopropyl)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 175789785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).