[10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate

C27H36BrNO5 — CID 123175221

IUPAC[10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
SMILESCC1CCC2C1C(OC(=O)C=Cc1ccccc1)C1(C(C)C)CC(OC(=O)CN(C)Br)C2(C)O1
InChIInChI=1S/C27H36BrNO5/c1-17(2)27-15-21(32-23(31)16-29(5)28)26(4,34-27)20-13-11-18(3)24(20)25(27)33-22(30)14-12-19-9-7-6-8-10-19/h6-10,12,14,17-18,20-21,24-25H,11,13,15-16H2,1-5H3
InChIKeyCVOHKOLZLPDUOL-UHFFFAOYSA-N
MW534.49 g/mol
LogP5.01
Rot. Bonds7

About [10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate

[10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate (PubChem CID 123175221) has the molecular formula C27H36BrNO5 and a molecular weight of 534.49 g/mol. Its IUPAC name is [10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
PubChem CID123175221
Molecular FormulaC27H36BrNO5
Molecular Weight534.49 g/mol
Exact Mass533.18
IUPAC Name[10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
SMILESCC1CCC2C1C(OC(=O)C=Cc1ccccc1)C1(C(C)C)CC(OC(=O)CN(C)Br)C2(C)O1
InChIInChI=1S/C27H36BrNO5/c1-17(2)27-15-21(32-23(31)16-29(5)28)26(4,34-27)20-13-11-18(3)24(20)25(27)33-22(30)14-12-19-9-7-6-8-10-19/h6-10,12,14,17-18,20-21,24-25H,11,13,15-16H2,1-5H3
InChIKeyCVOHKOLZLPDUOL-UHFFFAOYSA-N
XLogP5.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate?
The IUPAC name of [10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate (CID 123175221) is [10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate is CC1CCC2C1C(OC(=O)C=Cc1ccccc1)C1(C(C)C)CC(OC(=O)CN(C)Br)C2(C)O1.
What is the InChIKey of [10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate?
The InChIKey is CVOHKOLZLPDUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrNO5/c1-17(2)27-15-21(32-23(31)16-29(5)28)26(4,34-27)20-13-11-18(3)24(20)25(27)33-22(30)14-12-19-9-7-6-8-10-19/h6-10,12,14,17-18,20-21,24-25H,11,13,15-16H2,1-5H3.
What are the key properties of [10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate?
[10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate has a molecular weight of 534.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 123175221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).