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

C31H38N4O5 — CID 19056887

IUPACmethyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-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)NCCN2CCOCC2)cc1
InChIInChI=1S/C31H38N4O5/c1-31(2)18-24-28(26(36)19-31)29(21-8-10-22(11-9-21)30(38)39-3)35(25-7-5-4-6-23(25)33-24)20-27(37)32-12-13-34-14-16-40-17-15-34/h4-11,29,33H,12-20H2,1-3H3,(H,32,37)
InChIKeyFUPYLEPRUYFZBN-UHFFFAOYSA-N
MW546.67 g/mol
LogP3.54
Rot. Bonds7

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

methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 19056887) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
PubChem CID19056887
Molecular FormulaC31H38N4O5
Molecular Weight546.67 g/mol
Exact Mass546.28
IUPAC Namemethyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-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)NCCN2CCOCC2)cc1
InChIInChI=1S/C31H38N4O5/c1-31(2)18-24-28(26(36)19-31)29(21-8-10-22(11-9-21)30(38)39-3)35(25-7-5-4-6-23(25)33-24)20-27(37)32-12-13-34-14-16-40-17-15-34/h4-11,29,33H,12-20H2,1-3H3,(H,32,37)
InChIKeyFUPYLEPRUYFZBN-UHFFFAOYSA-N
XLogP3.54
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-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-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The IUPAC name of methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 19056887) is methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-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)NCCN2CCOCC2)cc1.
What is the InChIKey of methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The InChIKey is FUPYLEPRUYFZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-31(2)18-24-28(26(36)19-31)29(21-8-10-22(11-9-21)30(38)39-3)35(25-7-5-4-6-23(25)33-24)20-27(37)32-12-13-34-14-16-40-17-15-34/h4-11,29,33H,12-20H2,1-3H3,(H,32,37).
What are the key properties of methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 546.67 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[9,9-dimethyl-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 19056887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).