(1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

C25H26Cl2N2O5 — CID 69301444

IUPAC(1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)O)[C@@H](C1)N2
InChIInChI=1S/C25H26Cl2N2O5/c1-14-9-20(26)24(21(27)10-14)34-8-7-33-18-5-3-16(4-6-18)19-11-17-12-29(15(2)30)13-22(28-17)23(19)25(31)32/h3-6,9-10,17,22,28H,7-8,11-13H2,1-2H3,(H,31,32)/t17-,22-/m1/s1
InChIKeyUTYDQZGLYZQVDX-VGOFRKELSA-N
MW505.40 g/mol
LogP4.19
Rot. Bonds7

About (1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

(1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (PubChem CID 69301444) has the molecular formula C25H26Cl2N2O5 and a molecular weight of 505.40 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
PubChem CID69301444
Molecular FormulaC25H26Cl2N2O5
Molecular Weight505.40 g/mol
Exact Mass504.12
IUPAC Name(1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)O)[C@@H](C1)N2
InChIInChI=1S/C25H26Cl2N2O5/c1-14-9-20(26)24(21(27)10-14)34-8-7-33-18-5-3-16(4-6-18)19-11-17-12-29(15(2)30)13-22(28-17)23(19)25(31)32/h3-6,9-10,17,22,28H,7-8,11-13H2,1-2H3,(H,31,32)/t17-,22-/m1/s1
InChIKeyUTYDQZGLYZQVDX-VGOFRKELSA-N
XLogP4.19
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (CID 69301444) is (1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)O)[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The InChIKey is UTYDQZGLYZQVDX-VGOFRKELSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5/c1-14-9-20(26)24(21(27)10-14)34-8-7-33-18-5-3-16(4-6-18)19-11-17-12-29(15(2)30)13-22(28-17)23(19)25(31)32/h3-6,9-10,17,22,28H,7-8,11-13H2,1-2H3,(H,31,32)/t17-,22-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
(1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid has a molecular weight of 505.40 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is sourced from PubChem (CID 69301444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).