5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C25H25ClN4O4S — CID 21308869

IUPAC5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5nc(Cl)ccc54)c3=O)C[C@@H]1CO2
InChIInChI=1S/C25H25ClN4O4S/c1-33-17-5-4-6-18-20(17)16-12-29(11-14(16)13-34-18)9-2-3-10-30-24(31)22-21(28-25(30)32)15-7-8-19(26)27-23(15)35-22/h4-8,14,16H,2-3,9-13H2,1H3,(H,28,32)/t14-,16-/m1/s1
InChIKeyKYXAADUXVYMUTD-GDBMZVCRSA-N
MW513.02 g/mol
LogP3.85
Rot. Bonds6

About 5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 21308869) has the molecular formula C25H25ClN4O4S and a molecular weight of 513.02 g/mol. Its IUPAC name is 5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-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-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID21308869
Molecular FormulaC25H25ClN4O4S
Molecular Weight513.02 g/mol
Exact Mass512.13
IUPAC Name5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5nc(Cl)ccc54)c3=O)C[C@@H]1CO2
InChIInChI=1S/C25H25ClN4O4S/c1-33-17-5-4-6-18-20(17)16-12-29(11-14(16)13-34-18)9-2-3-10-30-24(31)22-21(28-25(30)32)15-7-8-19(26)27-23(15)35-22/h4-8,14,16H,2-3,9-13H2,1H3,(H,28,32)/t14-,16-/m1/s1
InChIKeyKYXAADUXVYMUTD-GDBMZVCRSA-N
XLogP3.85
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-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-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-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-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 21308869) is 5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-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-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-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-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5nc(Cl)ccc54)c3=O)C[C@@H]1CO2.
What is the InChIKey of 5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-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 KYXAADUXVYMUTD-GDBMZVCRSA-N. The full InChI is InChI=1S/C25H25ClN4O4S/c1-33-17-5-4-6-18-20(17)16-12-29(11-14(16)13-34-18)9-2-3-10-30-24(31)22-21(28-25(30)32)15-7-8-19(26)27-23(15)35-22/h4-8,14,16H,2-3,9-13H2,1H3,(H,28,32)/t14-,16-/m1/s1.
What are the key properties of 5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-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 513.02 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-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 21308869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).