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

C42H44N4O4 — CID 19056912

IUPACmethyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C42H44N4O4/c1-42(2)26-34-38(36(47)27-42)40(31-18-20-32(21-19-31)41(49)50-3)46(35-17-11-10-16-33(35)43-34)28-37(48)44-22-24-45(25-23-44)39(29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-21,39-40,43H,22-28H2,1-3H3
InChIKeyRVRDALDAQLOYSG-UHFFFAOYSA-N
MW668.84 g/mol
LogP7.02
Rot. Bonds7

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

methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 19056912) has the molecular formula C42H44N4O4 and a molecular weight of 668.84 g/mol. Its IUPAC name is methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
PubChem CID19056912
Molecular FormulaC42H44N4O4
Molecular Weight668.84 g/mol
Exact Mass668.34
IUPAC Namemethyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C42H44N4O4/c1-42(2)26-34-38(36(47)27-42)40(31-18-20-32(21-19-31)41(49)50-3)46(35-17-11-10-16-33(35)43-34)28-37(48)44-22-24-45(25-23-44)39(29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-21,39-40,43H,22-28H2,1-3H3
InChIKeyRVRDALDAQLOYSG-UHFFFAOYSA-N
XLogP7.02
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 19056912) is methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate is COC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The InChIKey is RVRDALDAQLOYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N4O4/c1-42(2)26-34-38(36(47)27-42)40(31-18-20-32(21-19-31)41(49)50-3)46(35-17-11-10-16-33(35)43-34)28-37(48)44-22-24-45(25-23-44)39(29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-21,39-40,43H,22-28H2,1-3H3.
What are the key properties of methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 668.84 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 19056912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).