5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride

C25H28Cl2N4O4S — CID 21308956

IUPAC5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
SMILESCOc1cccc2c1[C@H]1CCN(CCCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C[C@@H]1CO2.Cl.Cl
InChIInChI=1S/C25H26N4O4S.2ClH/c1-32-17-5-2-6-18-20(17)16-8-12-28(13-15(16)14-33-18)10-4-11-29-24(30)23-22(27-25(29)31)21-19(34-23)7-3-9-26-21;;/h2-3,5-7,9,15-16H,4,8,10-14H2,1H3,(H,27,31);2*1H/t15-,16+;;/m1../s1
InChIKeyNEBYRQJDYTZFOQ-AFMFUHLNSA-N
MW551.50 g/mol
LogP4.04
Rot. Bonds5

About 5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride

5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride (PubChem CID 21308956) has the molecular formula C25H28Cl2N4O4S and a molecular weight of 551.50 g/mol. Its IUPAC name is 5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride.

Molecular Properties

Compound Name5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
PubChem CID21308956
Molecular FormulaC25H28Cl2N4O4S
Molecular Weight551.50 g/mol
Exact Mass550.12
IUPAC Name5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
SMILESCOc1cccc2c1[C@H]1CCN(CCCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C[C@@H]1CO2.Cl.Cl
InChIInChI=1S/C25H26N4O4S.2ClH/c1-32-17-5-2-6-18-20(17)16-8-12-28(13-15(16)14-33-18)10-4-11-29-24(30)23-22(27-25(29)31)21-19(34-23)7-3-9-26-21;;/h2-3,5-7,9,15-16H,4,8,10-14H2,1H3,(H,27,31);2*1H/t15-,16+;;/m1../s1
InChIKeyNEBYRQJDYTZFOQ-AFMFUHLNSA-N
XLogP4.04
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride?
The IUPAC name of 5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride (CID 21308956) is 5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride.
What is the SMILES notation for 5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride?
The canonical SMILES for 5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride is COc1cccc2c1[C@H]1CCN(CCCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C[C@@H]1CO2.Cl.Cl.
What is the InChIKey of 5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride?
The InChIKey is NEBYRQJDYTZFOQ-AFMFUHLNSA-N. The full InChI is InChI=1S/C25H26N4O4S.2ClH/c1-32-17-5-2-6-18-20(17)16-8-12-28(13-15(16)14-33-18)10-4-11-29-24(30)23-22(27-25(29)31)21-19(34-23)7-3-9-26-21;;/h2-3,5-7,9,15-16H,4,8,10-14H2,1H3,(H,27,31);2*1H/t15-,16+;;/m1../s1.
What are the key properties of 5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride?
5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride has a molecular weight of 551.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride is sourced from PubChem (CID 21308956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).