[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone

C27H28ClN5O3 — CID 5174640

About [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone (PubChem CID 5174640) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone.

Molecular Properties

• Compound Name: [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
• PubChem CID: 5174640
• Molecular Formula: C27H28ClN5O3
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.19
• IUPAC Name: [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
• SMILES: CC12CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
• InChI: InChI=1S/C27H28ClN5O3/c1-25(2)26(3)9-10-27(25,23-22(26)29-20-8-7-19(33(35)36)16-21(20)30-23)24(34)32-13-11-31(12-14-32)18-6-4-5-17(28)15-18/h4-8,15-16H,9-14H2,1-3H3
• InChIKey: DPDNQYGRLTWXGK-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 92.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?

The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone (CID 5174640) is [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone.

What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?

The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone is CC12CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.

What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?

The InChIKey is DPDNQYGRLTWXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-25(2)26(3)9-10-27(25,23-22(26)29-20-8-7-19(33(35)36)16-21(20)30-23)24(34)32-13-11-31(12-14-32)18-6-4-5-17(28)15-18/h4-8,15-16H,9-14H2,1-3H3.

What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?

[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone has a molecular weight of 506.01 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone is sourced from PubChem (CID 5174640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).