13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol

C19H22ClNO2S — CID 123912637

IUPAC13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
SMILESCOc1c(O)ccc2c1CN1CCc3sc(CCCCl)cc3C1C2
InChIInChI=1S/C19H22ClNO2S/c1-23-19-15-11-21-8-6-18-14(10-13(24-18)3-2-7-20)16(21)9-12(15)4-5-17(19)22/h4-5,10,16,22H,2-3,6-9,11H2,1H3
InChIKeyXOXWOVRBRQFPAQ-UHFFFAOYSA-N
MW363.91 g/mol
LogP4.29
Rot. Bonds4

About 13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol

13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol (PubChem CID 123912637) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is 13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol.

Molecular Properties

Compound Name13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
PubChem CID123912637
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
SMILESCOc1c(O)ccc2c1CN1CCc3sc(CCCCl)cc3C1C2
InChIInChI=1S/C19H22ClNO2S/c1-23-19-15-11-21-8-6-18-14(10-13(24-18)3-2-7-20)16(21)9-12(15)4-5-17(19)22/h4-5,10,16,22H,2-3,6-9,11H2,1H3
InChIKeyXOXWOVRBRQFPAQ-UHFFFAOYSA-N
XLogP4.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol with MolForge

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Related Compounds

(10S)-13-(2,2-dimethylpropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol
CID 72700314
(11S)-4-methoxy-14-(2-methylpropyl)-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-5-ol
CID 130387328
4,5-dimethoxy-13-propyl-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaene
CID 123438012
(13aS)-3-(hydroxymethyl)-9-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 70317874
calcium;carbanide;9-methoxy-3,5,6,8,13,13a-hexahydroisoquinolino[2,1-b]isoquinolin-3-ide-2,10-diol
CID 145497002
(13aS)-9-ethoxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
CID 134155502
(13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol;(13aS)-2,3,9-trimethoxy-10-(trideuteriomethoxy)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;molecular iodine;trideuterio(iodo)methane
CID 159510449
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
(10-hydroxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl)oxy methyl carbonate
CID 143896073
2-[[(10S)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-yl]oxy]ethanol
CID 72699382
(11S)-4,5-dimethoxy-14-methyl-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaene
CID 130387400
5-methoxy-14-pentyl-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-4-ol
CID 123619961

Frequently Asked Questions

What is the IUPAC name of 13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol?
The IUPAC name of 13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol (CID 123912637) is 13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol.
What is the SMILES notation for 13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol?
The canonical SMILES for 13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol is COc1c(O)ccc2c1CN1CCc3sc(CCCCl)cc3C1C2.
What is the InChIKey of 13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol?
The InChIKey is XOXWOVRBRQFPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c1-23-19-15-11-21-8-6-18-14(10-13(24-18)3-2-7-20)16(21)9-12(15)4-5-17(19)22/h4-5,10,16,22H,2-3,6-9,11H2,1H3.
What are the key properties of 13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol?
13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol has a molecular weight of 363.91 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-chloropropyl)-4-methoxy-14-thia-1-azatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,11(15),12-pentaen-5-ol is sourced from PubChem (CID 123912637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).