5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride

C24H25Cl2N5O4S — CID 21309017

IUPAC5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)C[C@H]1CO2.Cl
InChIInChI=1S/C24H24ClN5O4S.ClH/c1-33-15-5-4-6-16-18(15)14-11-29(10-13(14)12-34-16)7-2-3-8-30-23(31)21-19(28-24(30)32)20-22(35-21)26-9-17(25)27-20;/h4-6,9,13-14H,2-3,7-8,10-12H2,1H3,(H,28,32);1H/t13-,14+;/m0./s1
InChIKeyFNKGIDCNPPOCQX-LMRHVHIWSA-N
MW550.47 g/mol
LogP3.67
Rot. Bonds6

About 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride

5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride (PubChem CID 21309017) has the molecular formula C24H25Cl2N5O4S and a molecular weight of 550.47 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-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride.

Molecular Properties

Compound Name5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
PubChem CID21309017
Molecular FormulaC24H25Cl2N5O4S
Molecular Weight550.47 g/mol
Exact Mass549.10
IUPAC Name5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)C[C@H]1CO2.Cl
InChIInChI=1S/C24H24ClN5O4S.ClH/c1-33-15-5-4-6-16-18(15)14-11-29(10-13(14)12-34-16)7-2-3-8-30-23(31)21-19(28-24(30)32)20-22(35-21)26-9-17(25)27-20;/h4-6,9,13-14H,2-3,7-8,10-12H2,1H3,(H,28,32);1H/t13-,14+;/m0./s1
InChIKeyFNKGIDCNPPOCQX-LMRHVHIWSA-N
XLogP3.67
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.47
LogP ≤ 53.67
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-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride 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-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
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-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride (CID 21309017) is 5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride.
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-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
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-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride is COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)C[C@H]1CO2.Cl.
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-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
The InChIKey is FNKGIDCNPPOCQX-LMRHVHIWSA-N. The full InChI is InChI=1S/C24H24ClN5O4S.ClH/c1-33-15-5-4-6-16-18(15)14-11-29(10-13(14)12-34-16)7-2-3-8-30-23(31)21-19(28-24(30)32)20-22(35-21)26-9-17(25)27-20;/h4-6,9,13-14H,2-3,7-8,10-12H2,1H3,(H,28,32);1H/t13-,14+;/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-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride?
5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride has a molecular weight of 550.47 g/mol, XLogP of 3.67, 6 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-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride is sourced from PubChem (CID 21309017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).