methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H36BrN3O5 — CID 144634241

About methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144634241) has the molecular formula C26H36BrN3O5 and a molecular weight of 550.49 g/mol. Its IUPAC name is methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144634241
• Molecular Formula: C26H36BrN3O5
• Molecular Weight: 550.49 g/mol
• Exact Mass: 549.18
• IUPAC Name: methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C/C=C(\N/C(=C/CC)C1CC2(CN1C(=O)C(NC(=O)OC)C(C)C)OCCO2)c1ccc(Br)cc1
• InChI: InChI=1S/C26H36BrN3O5/c1-6-8-21(28-20(7-2)18-9-11-19(27)12-10-18)22-15-26(34-13-14-35-26)16-30(22)24(31)23(17(3)4)29-25(32)33-5/h7-12,17,22-23,28H,6,13-16H2,1-5H3,(H,29,32)/b20-7-,21-8+
• InChIKey: DSFHDWYDKVXQKX-HBDSXEKQSA-N
• XLogP: 4.42
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144634241) is methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C/C=C(\N/C(=C/CC)C1CC2(CN1C(=O)C(NC(=O)OC)C(C)C)OCCO2)c1ccc(Br)cc1.

What is the InChIKey of methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DSFHDWYDKVXQKX-HBDSXEKQSA-N. The full InChI is InChI=1S/C26H36BrN3O5/c1-6-8-21(28-20(7-2)18-9-11-19(27)12-10-18)22-15-26(34-13-14-35-26)16-30(22)24(31)23(17(3)4)29-25(32)33-5/h7-12,17,22-23,28H,6,13-16H2,1-5H3,(H,29,32)/b20-7-,21-8+.

What are the key properties of methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 550.49 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144634241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).