(4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone

C31H35N5O2 — CID 23598538

About (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone

(4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone (PubChem CID 23598538) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone.

Molecular Properties

• Compound Name: (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone
• PubChem CID: 23598538
• Molecular Formula: C31H35N5O2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.28
• IUPAC Name: (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC4(C=C(C(=O)N5CCN(C)CC5)CC4)Cc4ccccc43)cc2)n1
• InChI: InChI=1S/C31H35N5O2/c1-23-12-15-36(32-23)27-9-7-24(8-10-27)30(38)35-16-14-31(21-25-5-3-4-6-28(25)35)13-11-26(22-31)29(37)34-19-17-33(2)18-20-34/h3-10,12,15,22H,11,13-14,16-21H2,1-2H3
• InChIKey: UKJFMRDNHWBBBA-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone?

The IUPAC name of (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone (CID 23598538) is (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone.

What is the SMILES notation for (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone?

The canonical SMILES for (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone is Cc1ccn(-c2ccc(C(=O)N3CCC4(C=C(C(=O)N5CCN(C)CC5)CC4)Cc4ccccc43)cc2)n1.

What is the InChIKey of (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone?

The InChIKey is UKJFMRDNHWBBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-23-12-15-36(32-23)27-9-7-24(8-10-27)30(38)35-16-14-31(21-25-5-3-4-6-28(25)35)13-11-26(22-31)29(37)34-19-17-33(2)18-20-34/h3-10,12,15,22H,11,13-14,16-21H2,1-2H3.

What are the key properties of (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone?

(4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone has a molecular weight of 509.65 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylpiperazin-1-yl)-[1-[4-(3-methylpyrazol-1-yl)benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-yl]methanone is sourced from PubChem (CID 23598538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).