8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene

C22H29N3OS2 — CID 87886319

IUPAC8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
SMILESCCCC1=Cc2c(c3ccccnc-3c2N2CCN(C)[C@@H](CCOC)C2)SS1
InChIInChI=1S/C22H29N3OS2/c1-4-7-17-14-19-21(25-12-11-24(2)16(15-25)9-13-26-3)20-18(22(19)28-27-17)8-5-6-10-23-20/h5-6,8,10,14,16H,4,7,9,11-13,15H2,1-3H3/t16-/m0/s1
InChIKeyOZYGTRASJJYKDN-INIZCTEOSA-N
MW415.63 g/mol
LogP5.24
Rot. Bonds6

About 8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene

8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene (PubChem CID 87886319) has the molecular formula C22H29N3OS2 and a molecular weight of 415.63 g/mol. Its IUPAC name is 8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene.

Molecular Properties

Compound Name8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
PubChem CID87886319
Molecular FormulaC22H29N3OS2
Molecular Weight415.63 g/mol
Exact Mass415.18
IUPAC Name8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene
SMILESCCCC1=Cc2c(c3ccccnc-3c2N2CCN(C)[C@@H](CCOC)C2)SS1
InChIInChI=1S/C22H29N3OS2/c1-4-7-17-14-19-21(25-12-11-24(2)16(15-25)9-13-26-3)20-18(22(19)28-27-17)8-5-6-10-23-20/h5-6,8,10,14,16H,4,7,9,11-13,15H2,1-3H3/t16-/m0/s1
InChIKeyOZYGTRASJJYKDN-INIZCTEOSA-N
XLogP5.24
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The IUPAC name of 8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene (CID 87886319) is 8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene.
What is the SMILES notation for 8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The canonical SMILES for 8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene is CCCC1=Cc2c(c3ccccnc-3c2N2CCN(C)[C@@H](CCOC)C2)SS1.
What is the InChIKey of 8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
The InChIKey is OZYGTRASJJYKDN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29N3OS2/c1-4-7-17-14-19-21(25-12-11-24(2)16(15-25)9-13-26-3)20-18(22(19)28-27-17)8-5-6-10-23-20/h5-6,8,10,14,16H,4,7,9,11-13,15H2,1-3H3/t16-/m0/s1.
What are the key properties of 8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene?
8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene has a molecular weight of 415.63 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-5-propyl-3,4-dithia-10-azatricyclo[7.5.0.02,7]tetradeca-1(14),2(7),5,8,10,12-hexaene is sourced from PubChem (CID 87886319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).