tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate

C26H33N3O5 — CID 69155651

IUPACtert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cccc(CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H33N3O5/c1-26(2,3)34-25(31)27-12-8-10-17-9-7-11-18(13-17)24-19-14-21(32-5)22(33-6)15-20(19)29(4)23(30)16-28-24/h7,9,11,13-15H,8,10,12,16H2,1-6H3,(H,27,31)
InChIKeyWNZZBBDEPFTRFU-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.97
Rot. Bonds7

About tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate

tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate (PubChem CID 69155651) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate
PubChem CID69155651
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nametert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cccc(CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H33N3O5/c1-26(2,3)34-25(31)27-12-8-10-17-9-7-11-18(13-17)24-19-14-21(32-5)22(33-6)15-20(19)29(4)23(30)16-28-24/h7,9,11,13-15H,8,10,12,16H2,1-6H3,(H,27,31)
InChIKeyWNZZBBDEPFTRFU-UHFFFAOYSA-N
XLogP3.97
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate with MolForge

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Related Compounds

5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 69154835
3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid
CID 69155939
tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
CID 58289776
tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate
CID 59268479
3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
CID 11246008
3-(7,8-dimethoxy-2-oxo-1-propyl-3H-1,4-benzodiazepin-5-yl)benzamide
CID 10362432
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
CID 66628868
7,8-dimethoxy-5-(6-methoxynaphthalen-2-yl)-1-methyl-3H-1,4-benzodiazepin-2-one;5-(1H-indol-2-yl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 157466225
3-(8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzamide
CID 10448865
benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 22905216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate (CID 69155651) is tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate is COc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cccc(CCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate?
The InChIKey is WNZZBBDEPFTRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-26(2,3)34-25(31)27-12-8-10-17-9-7-11-18(13-17)24-19-14-21(32-5)22(33-6)15-20(19)29(4)23(30)16-28-24/h7,9,11,13-15H,8,10,12,16H2,1-6H3,(H,27,31).
What are the key properties of tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate?
tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate is sourced from PubChem (CID 69155651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).