7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione

C30H36N4O2 — CID 15229179

IUPAC7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione
SMILESO=C1CCN(Cc2ccccc2)C(=O)c2c1ccn2CCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H36N4O2/c35-28-15-19-34(24-25-10-4-1-5-11-25)30(36)29-27(28)14-18-33(29)17-9-3-8-16-31-20-22-32(23-21-31)26-12-6-2-7-13-26/h1-2,4-7,10-14,18H,3,8-9,15-17,19-24H2
InChIKeyRWMROZWZQDEYBA-UHFFFAOYSA-N
MW484.64 g/mol
LogP4.71
Rot. Bonds9

About 7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione

7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione (PubChem CID 15229179) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione.

Molecular Properties

Compound Name7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione
PubChem CID15229179
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione
SMILESO=C1CCN(Cc2ccccc2)C(=O)c2c1ccn2CCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C30H36N4O2/c35-28-15-19-34(24-25-10-4-1-5-11-25)30(36)29-27(28)14-18-33(29)17-9-3-8-16-31-20-22-32(23-21-31)26-12-6-2-7-13-26/h1-2,4-7,10-14,18H,3,8-9,15-17,19-24H2
InChIKeyRWMROZWZQDEYBA-UHFFFAOYSA-N
XLogP4.71
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione?
The IUPAC name of 7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione (CID 15229179) is 7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione.
What is the SMILES notation for 7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione?
The canonical SMILES for 7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione is O=C1CCN(Cc2ccccc2)C(=O)c2c1ccn2CCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione?
The InChIKey is RWMROZWZQDEYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2/c35-28-15-19-34(24-25-10-4-1-5-11-25)30(36)29-27(28)14-18-33(29)17-9-3-8-16-31-20-22-32(23-21-31)26-12-6-2-7-13-26/h1-2,4-7,10-14,18H,3,8-9,15-17,19-24H2.
What are the key properties of 7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione?
7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione has a molecular weight of 484.64 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-[5-(4-phenylpiperazin-1-yl)pentyl]-5,6-dihydropyrrolo[2,3-c]azepine-4,8-dione is sourced from PubChem (CID 15229179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).