5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C26H28N4O5S — CID 21308925

IUPAC5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cnc2sc3c(=O)n(CCCCN4C[C@H]5COc6cccc(OC)c6[C@@H]5C4)c(=O)[nH]c3c2c1
InChIInChI=1S/C26H28N4O5S/c1-33-16-10-17-22-23(36-24(17)27-11-16)25(31)30(26(32)28-22)9-4-3-8-29-12-15-14-35-20-7-5-6-19(34-2)21(20)18(15)13-29/h5-7,10-11,15,18H,3-4,8-9,12-14H2,1-2H3,(H,28,32)/t15-,18+/m0/s1
InChIKeyOCTZNUSYXPMWBZ-MAUKXSAKSA-N
MW508.60 g/mol
LogP3.20
Rot. Bonds7

About 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 21308925) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID21308925
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC Name5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cnc2sc3c(=O)n(CCCCN4C[C@H]5COc6cccc(OC)c6[C@@H]5C4)c(=O)[nH]c3c2c1
InChIInChI=1S/C26H28N4O5S/c1-33-16-10-17-22-23(36-24(17)27-11-16)25(31)30(26(32)28-22)9-4-3-8-29-12-15-14-35-20-7-5-6-19(34-2)21(20)18(15)13-29/h5-7,10-11,15,18H,3-4,8-9,12-14H2,1-2H3,(H,28,32)/t15-,18+/m0/s1
InChIKeyOCTZNUSYXPMWBZ-MAUKXSAKSA-N
XLogP3.20
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 21308925) is 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is COc1cnc2sc3c(=O)n(CCCCN4C[C@H]5COc6cccc(OC)c6[C@@H]5C4)c(=O)[nH]c3c2c1.
What is the InChIKey of 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is OCTZNUSYXPMWBZ-MAUKXSAKSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-33-16-10-17-22-23(36-24(17)27-11-16)25(31)30(26(32)28-22)9-4-3-8-29-12-15-14-35-20-7-5-6-19(34-2)21(20)18(15)13-29/h5-7,10-11,15,18H,3-4,8-9,12-14H2,1-2H3,(H,28,32)/t15-,18+/m0/s1.
What are the key properties of 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 508.60 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 21308925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).