1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione

C48H56Cl2N8O2 — CID 57326790

IUPAC1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIInChI=1S/C48H56Cl2N8O2/c1-53-25-29-55(30-26-53)47-37-15-11-13-17-41(37)57(43-23-21-35(49)33-39(43)51-47)45(59)19-9-7-5-3-4-6-8-10-20-46(60)58-42-18-14-12-16-38(42)48(56-31-27-54(2)28-32-56)52-40-34-36(50)22-24-44(40)58/h11-18,21-24,33-34H,3-10,19-20,25-32H2,1-2H3
InChIKeyRDOOBQQSMGKBRV-UHFFFAOYSA-N
MW847.94 g/mol
LogP10.20
Rot. Bonds11

About 1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione

1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione (PubChem CID 57326790) has the molecular formula C48H56Cl2N8O2 and a molecular weight of 847.94 g/mol. Its IUPAC name is 1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione.

Molecular Properties

Compound Name1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione
PubChem CID57326790
Molecular FormulaC48H56Cl2N8O2
Molecular Weight847.94 g/mol
Exact Mass846.39
IUPAC Name1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1
InChIInChI=1S/C48H56Cl2N8O2/c1-53-25-29-55(30-26-53)47-37-15-11-13-17-41(37)57(43-23-21-35(49)33-39(43)51-47)45(59)19-9-7-5-3-4-6-8-10-20-46(60)58-42-18-14-12-16-38(42)48(56-31-27-54(2)28-32-56)52-40-34-36(50)22-24-44(40)58/h11-18,21-24,33-34H,3-10,19-20,25-32H2,1-2H3
InChIKeyRDOOBQQSMGKBRV-UHFFFAOYSA-N
XLogP10.20
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.94
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione?
The IUPAC name of 1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione (CID 57326790) is 1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione.
What is the SMILES notation for 1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione?
The canonical SMILES for 1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione is CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)CCCCCCCCCCC(=O)N3c4ccc(Cl)cc4N=C(N4CCN(C)CC4)c4ccccc43)c3ccccc32)CC1.
What is the InChIKey of 1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione?
The InChIKey is RDOOBQQSMGKBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56Cl2N8O2/c1-53-25-29-55(30-26-53)47-37-15-11-13-17-41(37)57(43-23-21-35(49)33-39(43)51-47)45(59)19-9-7-5-3-4-6-8-10-20-46(60)58-42-18-14-12-16-38(42)48(56-31-27-54(2)28-32-56)52-40-34-36(50)22-24-44(40)58/h11-18,21-24,33-34H,3-10,19-20,25-32H2,1-2H3.
What are the key properties of 1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione?
1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione has a molecular weight of 847.94 g/mol, XLogP of 10.20, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-bis[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]dodecane-1,12-dione is sourced from PubChem (CID 57326790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).