19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione

C47H40ClN3O3 — CID 73347730

IUPAC19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
SMILESO=C1C2C(C(=O)N1CCCCN1CCN(c3ccc(Cl)cc3)CC1)C1(c3ccccc3)C(=O)C2(c2ccccc2)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H40ClN3O3/c48-33-21-23-34(24-22-33)50-29-27-49(28-30-50)25-11-12-26-51-43(52)41-42(44(51)53)47(32-15-5-2-6-16-32)40-38-20-10-8-18-36(38)35-17-7-9-19-37(35)39(40)46(41,45(47)54)31-13-3-1-4-14-31/h1-10,13-24,41-42H,11-12,25-30H2
InChIKeyVAWOSJDTOWTKRO-UHFFFAOYSA-N
MW730.31 g/mol
LogP8.02
Rot. Bonds8

About 19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione

19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione (PubChem CID 73347730) has the molecular formula C47H40ClN3O3 and a molecular weight of 730.31 g/mol. Its IUPAC name is 19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione.

Molecular Properties

Compound Name19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
PubChem CID73347730
Molecular FormulaC47H40ClN3O3
Molecular Weight730.31 g/mol
Exact Mass729.28
IUPAC Name19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
SMILESO=C1C2C(C(=O)N1CCCCN1CCN(c3ccc(Cl)cc3)CC1)C1(c3ccccc3)C(=O)C2(c2ccccc2)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C47H40ClN3O3/c48-33-21-23-34(24-22-33)50-29-27-49(28-30-50)25-11-12-26-51-43(52)41-42(44(51)53)47(32-15-5-2-6-16-32)40-38-20-10-8-18-36(38)35-17-7-9-19-37(35)39(40)46(41,45(47)54)31-13-3-1-4-14-31/h1-10,13-24,41-42H,11-12,25-30H2
InChIKeyVAWOSJDTOWTKRO-UHFFFAOYSA-N
XLogP8.02
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.31
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The IUPAC name of 19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione (CID 73347730) is 19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione.
What is the SMILES notation for 19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The canonical SMILES for 19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione is O=C1C2C(C(=O)N1CCCCN1CCN(c3ccc(Cl)cc3)CC1)C1(c3ccccc3)C(=O)C2(c2ccccc2)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The InChIKey is VAWOSJDTOWTKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40ClN3O3/c48-33-21-23-34(24-22-33)50-29-27-49(28-30-50)25-11-12-26-51-43(52)41-42(44(51)53)47(32-15-5-2-6-16-32)40-38-20-10-8-18-36(38)35-17-7-9-19-37(35)39(40)46(41,45(47)54)31-13-3-1-4-14-31/h1-10,13-24,41-42H,11-12,25-30H2.
What are the key properties of 19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione has a molecular weight of 730.31 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione is sourced from PubChem (CID 73347730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).