methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

C30H36BrN3O5 — CID 129018904

IUPACmethyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
SMILESC=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CC2(CN1C(=O)C(NC(=O)OC)c1ccccc1)OCCO2
InChIInChI=1S/C30H36BrN3O5/c1-5-20(2)25(22-11-13-24(31)14-12-22)18-32-21(3)26-17-30(38-15-16-39-30)19-34(26)28(35)27(33-29(36)37-4)23-9-7-6-8-10-23/h6-14,18,20,26-27,32H,3,5,15-17,19H2,1-2,4H3,(H,33,36)/b25-18+
InChIKeyQVRQTHIZKKWKSB-XIEYBQDHSA-N
MW598.54 g/mol
LogP5.38
Rot. Bonds9

About methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 129018904) has the molecular formula C30H36BrN3O5 and a molecular weight of 598.54 g/mol. Its IUPAC name is methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID129018904
Molecular FormulaC30H36BrN3O5
Molecular Weight598.54 g/mol
Exact Mass597.18
IUPAC Namemethyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
SMILESC=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CC2(CN1C(=O)C(NC(=O)OC)c1ccccc1)OCCO2
InChIInChI=1S/C30H36BrN3O5/c1-5-20(2)25(22-11-13-24(31)14-12-22)18-32-21(3)26-17-30(38-15-16-39-30)19-34(26)28(35)27(33-29(36)37-4)23-9-7-6-8-10-23/h6-14,18,20,26-27,32H,3,5,15-17,19H2,1-2,4H3,(H,33,36)/b25-18+
InChIKeyQVRQTHIZKKWKSB-XIEYBQDHSA-N
XLogP5.38
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.54
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (CID 129018904) is methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate is C=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CC2(CN1C(=O)C(NC(=O)OC)c1ccccc1)OCCO2.
What is the InChIKey of methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is QVRQTHIZKKWKSB-XIEYBQDHSA-N. The full InChI is InChI=1S/C30H36BrN3O5/c1-5-20(2)25(22-11-13-24(31)14-12-22)18-32-21(3)26-17-30(38-15-16-39-30)19-34(26)28(35)27(33-29(36)37-4)23-9-7-6-8-10-23/h6-14,18,20,26-27,32H,3,5,15-17,19H2,1-2,4H3,(H,33,36)/b25-18+.
What are the key properties of methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 598.54 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 129018904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).