(4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone

C30H36N6O — CID 18435763

IUPAC(4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone
SMILESCN1CCN(C(=O)c2cn(Cc3cncn3CC3CCNCC3)cc2-c2cccc3ccccc23)CC1
InChIInChI=1S/C30H36N6O/c1-33-13-15-35(16-14-33)30(37)29-21-34(19-25-17-32-22-36(25)18-23-9-11-31-12-10-23)20-28(29)27-8-4-6-24-5-2-3-7-26(24)27/h2-8,17,20-23,31H,9-16,18-19H2,1H3
InChIKeyJNAOQDLEYLFKCY-UHFFFAOYSA-N
MW496.66 g/mol
LogP3.94
Rot. Bonds6

About (4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone

(4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone (PubChem CID 18435763) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone
PubChem CID18435763
Molecular FormulaC30H36N6O
Molecular Weight496.66 g/mol
Exact Mass496.30
IUPAC Name(4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone
SMILESCN1CCN(C(=O)c2cn(Cc3cncn3CC3CCNCC3)cc2-c2cccc3ccccc23)CC1
InChIInChI=1S/C30H36N6O/c1-33-13-15-35(16-14-33)30(37)29-21-34(19-25-17-32-22-36(25)18-23-9-11-31-12-10-23)20-28(29)27-8-4-6-24-5-2-3-7-26(24)27/h2-8,17,20-23,31H,9-16,18-19H2,1H3
InChIKeyJNAOQDLEYLFKCY-UHFFFAOYSA-N
XLogP3.94
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone (CID 18435763) is (4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone is CN1CCN(C(=O)c2cn(Cc3cncn3CC3CCNCC3)cc2-c2cccc3ccccc23)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone?
The InChIKey is JNAOQDLEYLFKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O/c1-33-13-15-35(16-14-33)30(37)29-21-34(19-25-17-32-22-36(25)18-23-9-11-31-12-10-23)20-28(29)27-8-4-6-24-5-2-3-7-26(24)27/h2-8,17,20-23,31H,9-16,18-19H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone?
(4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone has a molecular weight of 496.66 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone is sourced from PubChem (CID 18435763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).