[[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate

C25H33N7O5S — CID 146510526

IUPAC[[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)nc5c4OC[C@@H]4CCCN54)nc3CO)CC2)[C@@H]1NOC=O
InChIInChI=1S/C25H33N7O5S/c1-15-22(30-37-14-34)25(13-36-15)4-7-31(8-5-25)23-17(11-33)28-20(10-27-23)38-18-9-19(26)29-24-21(18)35-12-16-3-2-6-32(16)24/h9-10,14-16,22,30,33H,2-8,11-13H2,1H3,(H2,26,29)/t15-,16-,22+/m0/s1
InChIKeyWNCMJNJHUFYRCI-PONJGIIJSA-N
MW543.65 g/mol
LogP1.51
Rot. Bonds7

About [[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate

[[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate (PubChem CID 146510526) has the molecular formula C25H33N7O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is [[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate.

Molecular Properties

Compound Name[[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate
PubChem CID146510526
Molecular FormulaC25H33N7O5S
Molecular Weight543.65 g/mol
Exact Mass543.23
IUPAC Name[[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)nc5c4OC[C@@H]4CCCN54)nc3CO)CC2)[C@@H]1NOC=O
InChIInChI=1S/C25H33N7O5S/c1-15-22(30-37-14-34)25(13-36-15)4-7-31(8-5-25)23-17(11-33)28-20(10-27-23)38-18-9-19(26)29-24-21(18)35-12-16-3-2-6-32(16)24/h9-10,14-16,22,30,33H,2-8,11-13H2,1H3,(H2,26,29)/t15-,16-,22+/m0/s1
InChIKeyWNCMJNJHUFYRCI-PONJGIIJSA-N
XLogP1.51
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate?
The IUPAC name of [[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate (CID 146510526) is [[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate.
What is the SMILES notation for [[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate?
The canonical SMILES for [[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate is C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)nc5c4OC[C@@H]4CCCN54)nc3CO)CC2)[C@@H]1NOC=O.
What is the InChIKey of [[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate?
The InChIKey is WNCMJNJHUFYRCI-PONJGIIJSA-N. The full InChI is InChI=1S/C25H33N7O5S/c1-15-22(30-37-14-34)25(13-36-15)4-7-31(8-5-25)23-17(11-33)28-20(10-27-23)38-18-9-19(26)29-24-21(18)35-12-16-3-2-6-32(16)24/h9-10,14-16,22,30,33H,2-8,11-13H2,1H3,(H2,26,29)/t15-,16-,22+/m0/s1.
What are the key properties of [[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate?
[[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate has a molecular weight of 543.65 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,4S)-8-[5-[[(6S)-12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]amino] formate is sourced from PubChem (CID 146510526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).