[1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone

C32H33N5O — CID 18673641

IUPAC[1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(C(CCc3ccccc3)c3cnc[nH]3)cc2-c2cccc3ccccc23)CC1
InChIInChI=1S/C32H33N5O/c1-35-16-18-36(19-17-35)32(38)29-22-37(21-28(29)27-13-7-11-25-10-5-6-12-26(25)27)31(30-20-33-23-34-30)15-14-24-8-3-2-4-9-24/h2-13,20-23,31H,14-19H2,1H3,(H,33,34)
InChIKeyZMTHEKHNVURVJY-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.64
Rot. Bonds7

About [1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 18673641) has the molecular formula C32H33N5O and a molecular weight of 503.65 g/mol. Its IUPAC name is [1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID18673641
Molecular FormulaC32H33N5O
Molecular Weight503.65 g/mol
Exact Mass503.27
IUPAC Name[1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(C(CCc3ccccc3)c3cnc[nH]3)cc2-c2cccc3ccccc23)CC1
InChIInChI=1S/C32H33N5O/c1-35-16-18-36(19-17-35)32(38)29-22-37(21-28(29)27-13-7-11-25-10-5-6-12-26(25)27)31(30-20-33-23-34-30)15-14-24-8-3-2-4-9-24/h2-13,20-23,31H,14-19H2,1H3,(H,33,34)
InChIKeyZMTHEKHNVURVJY-UHFFFAOYSA-N
XLogP5.64
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 18673641) is [1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cn(C(CCc3ccccc3)c3cnc[nH]3)cc2-c2cccc3ccccc23)CC1.
What is the InChIKey of [1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZMTHEKHNVURVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O/c1-35-16-18-36(19-17-35)32(38)29-22-37(21-28(29)27-13-7-11-25-10-5-6-12-26(25)27)31(30-20-33-23-34-30)15-14-24-8-3-2-4-9-24/h2-13,20-23,31H,14-19H2,1H3,(H,33,34).
What are the key properties of [1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 503.65 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 18673641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).