4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C25H29N7OS2 — CID 11329644

IUPAC4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESNn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c2c1=O)CCNC3
InChIInChI=1S/C25H29N7OS2/c26-32-24(33)22-18-8-9-27-16-20(18)35-23(22)29-25(32)34-15-3-10-30-11-13-31(14-12-30)21-7-6-17-4-1-2-5-19(17)28-21/h1-2,4-7,27H,3,8-16,26H2
InChIKeyMDDLXKDIADSAQA-UHFFFAOYSA-N
MW507.69 g/mol
LogP2.67
Rot. Bonds6

About 4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 11329644) has the molecular formula C25H29N7OS2 and a molecular weight of 507.69 g/mol. Its IUPAC name is 4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID11329644
Molecular FormulaC25H29N7OS2
Molecular Weight507.69 g/mol
Exact Mass507.19
IUPAC Name4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESNn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c2c1=O)CCNC3
InChIInChI=1S/C25H29N7OS2/c26-32-24(33)22-18-8-9-27-16-20(18)35-23(22)29-25(32)34-15-3-10-30-11-13-31(14-12-30)21-7-6-17-4-1-2-5-19(17)28-21/h1-2,4-7,27H,3,8-16,26H2
InChIKeyMDDLXKDIADSAQA-UHFFFAOYSA-N
XLogP2.67
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.69
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 11329644) is 4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c2c1=O)CCNC3.
What is the InChIKey of 4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is MDDLXKDIADSAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS2/c26-32-24(33)22-18-8-9-27-16-20(18)35-23(22)29-25(32)34-15-3-10-30-11-13-31(14-12-30)21-7-6-17-4-1-2-5-19(17)28-21/h1-2,4-7,27H,3,8-16,26H2.
What are the key properties of 4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 507.69 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 11329644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).