2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile

C26H21Cl2N5O2 — CID 70009536

IUPAC2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESN#Cc1c(Cl)cc(CC(c2cnc[nH]2)N2CCN(c3cccc4ccc(O)cc34)C(=O)C2)cc1Cl
InChIInChI=1S/C26H21Cl2N5O2/c27-21-8-16(9-22(28)20(21)12-29)10-25(23-13-30-15-31-23)32-6-7-33(26(35)14-32)24-3-1-2-17-4-5-18(34)11-19(17)24/h1-5,8-9,11,13,15,25,34H,6-7,10,14H2,(H,30,31)
InChIKeyJTEWYBLEXCNPQZ-UHFFFAOYSA-N
MW506.39 g/mol
LogP5.08
Rot. Bonds5

About 2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile

2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile (PubChem CID 70009536) has the molecular formula C26H21Cl2N5O2 and a molecular weight of 506.39 g/mol. Its IUPAC name is 2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
PubChem CID70009536
Molecular FormulaC26H21Cl2N5O2
Molecular Weight506.39 g/mol
Exact Mass505.11
IUPAC Name2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESN#Cc1c(Cl)cc(CC(c2cnc[nH]2)N2CCN(c3cccc4ccc(O)cc34)C(=O)C2)cc1Cl
InChIInChI=1S/C26H21Cl2N5O2/c27-21-8-16(9-22(28)20(21)12-29)10-25(23-13-30-15-31-23)32-6-7-33(26(35)14-32)24-3-1-2-17-4-5-18(34)11-19(17)24/h1-5,8-9,11,13,15,25,34H,6-7,10,14H2,(H,30,31)
InChIKeyJTEWYBLEXCNPQZ-UHFFFAOYSA-N
XLogP5.08
TPSA96.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.39
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The IUPAC name of 2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile (CID 70009536) is 2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile is N#Cc1c(Cl)cc(CC(c2cnc[nH]2)N2CCN(c3cccc4ccc(O)cc34)C(=O)C2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The InChIKey is JTEWYBLEXCNPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N5O2/c27-21-8-16(9-22(28)20(21)12-29)10-25(23-13-30-15-31-23)32-6-7-33(26(35)14-32)24-3-1-2-17-4-5-18(34)11-19(17)24/h1-5,8-9,11,13,15,25,34H,6-7,10,14H2,(H,30,31).
What are the key properties of 2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile has a molecular weight of 506.39 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[2-[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 70009536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).