3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate

C40H45N7O3 — CID 142638909

IUPAC3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate
SMILESCN1CCN(c2c(C(N)=O)c(-c3cccc4ccccc34)cn2C(CC2CCN(C(=O)OCC=Cc3ccccc3)CC2)c2cnc[nH]2)CC1
InChIInChI=1S/C40H45N7O3/c1-44-20-22-45(23-21-44)39-37(38(41)48)34(33-15-7-13-31-12-5-6-14-32(31)33)27-47(39)36(35-26-42-28-43-35)25-30-16-18-46(19-17-30)40(49)50-24-8-11-29-9-3-2-4-10-29/h2-15,26-28,30,36H,16-25H2,1H3,(H2,41,48)(H,42,43)
InChIKeyPFWBJVADIGPKKE-UHFFFAOYSA-N
MW671.85 g/mol
LogP6.42
Rot. Bonds10

About 3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate

3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate (PubChem CID 142638909) has the molecular formula C40H45N7O3 and a molecular weight of 671.85 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate
PubChem CID142638909
Molecular FormulaC40H45N7O3
Molecular Weight671.85 g/mol
Exact Mass671.36
IUPAC Name3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate
SMILESCN1CCN(c2c(C(N)=O)c(-c3cccc4ccccc34)cn2C(CC2CCN(C(=O)OCC=Cc3ccccc3)CC2)c2cnc[nH]2)CC1
InChIInChI=1S/C40H45N7O3/c1-44-20-22-45(23-21-44)39-37(38(41)48)34(33-15-7-13-31-12-5-6-14-32(31)33)27-47(39)36(35-26-42-28-43-35)25-30-16-18-46(19-17-30)40(49)50-24-8-11-29-9-3-2-4-10-29/h2-15,26-28,30,36H,16-25H2,1H3,(H2,41,48)(H,42,43)
InChIKeyPFWBJVADIGPKKE-UHFFFAOYSA-N
XLogP6.42
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.85
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of 3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate (CID 142638909) is 3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for 3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate is CN1CCN(c2c(C(N)=O)c(-c3cccc4ccccc34)cn2C(CC2CCN(C(=O)OCC=Cc3ccccc3)CC2)c2cnc[nH]2)CC1.
What is the InChIKey of 3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is PFWBJVADIGPKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O3/c1-44-20-22-45(23-21-44)39-37(38(41)48)34(33-15-7-13-31-12-5-6-14-32(31)33)27-47(39)36(35-26-42-28-43-35)25-30-16-18-46(19-17-30)40(49)50-24-8-11-29-9-3-2-4-10-29/h2-15,26-28,30,36H,16-25H2,1H3,(H2,41,48)(H,42,43).
What are the key properties of 3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate?
3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 671.85 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 4-[2-[3-carbamoyl-2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrrol-1-yl]-2-(1H-imidazol-5-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 142638909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).