5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C36H42N4O2 — CID 19056734

IUPAC5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C36H42N4O2/c1-4-30-34-29(23-36(2,3)24-32(34)41)37-28-17-11-12-18-31(28)40(30)25-33(42)38-19-21-39(22-20-38)35(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-18,30,35,37H,4,19-25H2,1-3H3
InChIKeyVMQADWNJLHONQM-UHFFFAOYSA-N
MW562.76 g/mol
LogP6.27
Rot. Bonds6

About 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 19056734) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID19056734
Molecular FormulaC36H42N4O2
Molecular Weight562.76 g/mol
Exact Mass562.33
IUPAC Name5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C36H42N4O2/c1-4-30-34-29(23-36(2,3)24-32(34)41)37-28-17-11-12-18-31(28)40(30)25-33(42)38-19-21-39(22-20-38)35(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-18,30,35,37H,4,19-25H2,1-3H3
InChIKeyVMQADWNJLHONQM-UHFFFAOYSA-N
XLogP6.27
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 19056734) is 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VMQADWNJLHONQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-4-30-34-29(23-36(2,3)24-32(34)41)37-28-17-11-12-18-31(28)40(30)25-33(42)38-19-21-39(22-20-38)35(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-18,30,35,37H,4,19-25H2,1-3H3.
What are the key properties of 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 562.76 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 19056734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).