11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C32H32N6O3S — CID 70160132

IUPAC11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(c1ccc([N+](=O)[O-])cc1)N1Cc2sc3ncn(CCN4CCN(c5cccc6ccccc56)CC4)c(=O)c3c2C1
InChIInChI=1S/C32H32N6O3S/c1-22(23-9-11-25(12-10-23)38(40)41)37-19-27-29(20-37)42-31-30(27)32(39)36(21-33-31)18-15-34-13-16-35(17-14-34)28-8-4-6-24-5-2-3-7-26(24)28/h2-12,21-22H,13-20H2,1H3
InChIKeyMBAAQUFSNILWTG-UHFFFAOYSA-N
MW580.71 g/mol
LogP5.42
Rot. Bonds7

About 11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 70160132) has the molecular formula C32H32N6O3S and a molecular weight of 580.71 g/mol. Its IUPAC name is 11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID70160132
Molecular FormulaC32H32N6O3S
Molecular Weight580.71 g/mol
Exact Mass580.23
IUPAC Name11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCC(c1ccc([N+](=O)[O-])cc1)N1Cc2sc3ncn(CCN4CCN(c5cccc6ccccc56)CC4)c(=O)c3c2C1
InChIInChI=1S/C32H32N6O3S/c1-22(23-9-11-25(12-10-23)38(40)41)37-19-27-29(20-37)42-31-30(27)32(39)36(21-33-31)18-15-34-13-16-35(17-14-34)28-8-4-6-24-5-2-3-7-26(24)28/h2-12,21-22H,13-20H2,1H3
InChIKeyMBAAQUFSNILWTG-UHFFFAOYSA-N
XLogP5.42
TPSA87.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 70160132) is 11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CC(c1ccc([N+](=O)[O-])cc1)N1Cc2sc3ncn(CCN4CCN(c5cccc6ccccc56)CC4)c(=O)c3c2C1.
What is the InChIKey of 11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is MBAAQUFSNILWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3S/c1-22(23-9-11-25(12-10-23)38(40)41)37-19-27-29(20-37)42-31-30(27)32(39)36(21-33-31)18-15-34-13-16-35(17-14-34)28-8-4-6-24-5-2-3-7-26(24)28/h2-12,21-22H,13-20H2,1H3.
What are the key properties of 11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 580.71 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-[1-(4-nitrophenyl)ethyl]-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 70160132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).