[1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone

C30H37N5O2 — CID 23557163

IUPAC[1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOCCCn1cnc(C)c1Cn1cc(C(=O)N2CCN(C)CC2)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C30H37N5O2/c1-4-37-18-8-13-35-22-31-23(2)29(35)21-33-19-27(26-12-7-10-24-9-5-6-11-25(24)26)28(20-33)30(36)34-16-14-32(3)15-17-34/h5-7,9-12,19-20,22H,4,8,13-18,21H2,1-3H3
InChIKeyKCOYCSKFGILLNY-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.68
Rot. Bonds9

About [1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 23557163) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is [1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID23557163
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name[1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOCCCn1cnc(C)c1Cn1cc(C(=O)N2CCN(C)CC2)c(-c2cccc3ccccc23)c1
InChIInChI=1S/C30H37N5O2/c1-4-37-18-8-13-35-22-31-23(2)29(35)21-33-19-27(26-12-7-10-24-9-5-6-11-25(24)26)28(20-33)30(36)34-16-14-32(3)15-17-34/h5-7,9-12,19-20,22H,4,8,13-18,21H2,1-3H3
InChIKeyKCOYCSKFGILLNY-UHFFFAOYSA-N
XLogP4.68
TPSA55.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[[3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methoxypiperazin-1-yl)methanone
CID 18673617
[1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 22891988
(4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone
CID 18435763
[4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 22960962
benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 142668442
(4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22960960
[1-[1-(1H-imidazol-5-yl)-3-phenylpropyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 18673641
(4-methylpiperazin-1-yl)-(6-naphthalen-1-ylpyrazin-2-yl)methanone
CID 119060088
[4-(ethylaminomethyl)piperidin-1-yl]-naphthalen-1-ylmethanone
CID 119645989
(4-methylpiperazin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 60634828
N-methyl-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 35251820
2-amino-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]pentan-1-one
CID 75418356

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 23557163) is [1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is CCOCCCn1cnc(C)c1Cn1cc(C(=O)N2CCN(C)CC2)c(-c2cccc3ccccc23)c1.
What is the InChIKey of [1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KCOYCSKFGILLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-4-37-18-8-13-35-22-31-23(2)29(35)21-33-19-27(26-12-7-10-24-9-5-6-11-25(24)26)28(20-33)30(36)34-16-14-32(3)15-17-34/h5-7,9-12,19-20,22H,4,8,13-18,21H2,1-3H3.
What are the key properties of [1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 499.66 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 23557163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).