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

C24H25Cl2N3O5 — CID 67479110

IUPAC(1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)=C(C(=O)O)[C@@H](C1)N2
InChIInChI=1S/C24H25Cl2N3O5/c1-13-7-18(25)23(19(26)8-13)34-6-5-33-21-4-3-15(10-27-21)17-9-16-11-29(14(2)30)12-20(28-16)22(17)24(31)32/h3-4,7-8,10,16,20,28H,5-6,9,11-12H2,1-2H3,(H,31,32)/t16-,20-/m1/s1
InChIKeyPNJURAJXALXCIC-OXQOHEQNSA-N
MW506.39 g/mol
LogP3.59
Rot. Bonds7

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

(1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (PubChem CID 67479110) has the molecular formula C24H25Cl2N3O5 and a molecular weight of 506.39 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
PubChem CID67479110
Molecular FormulaC24H25Cl2N3O5
Molecular Weight506.39 g/mol
Exact Mass505.12
IUPAC Name(1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)nc3)=C(C(=O)O)[C@@H](C1)N2
InChIInChI=1S/C24H25Cl2N3O5/c1-13-7-18(25)23(19(26)8-13)34-6-5-33-21-4-3-15(10-27-21)17-9-16-11-29(14(2)30)12-20(28-16)22(17)24(31)32/h3-4,7-8,10,16,20,28H,5-6,9,11-12H2,1-2H3,(H,31,32)/t16-,20-/m1/s1
InChIKeyPNJURAJXALXCIC-OXQOHEQNSA-N
XLogP3.59
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (CID 67479110) is (1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-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)nc3)=C(C(=O)O)[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The InChIKey is PNJURAJXALXCIC-OXQOHEQNSA-N. The full InChI is InChI=1S/C24H25Cl2N3O5/c1-13-7-18(25)23(19(26)8-13)34-6-5-33-21-4-3-15(10-27-21)17-9-16-11-29(14(2)30)12-20(28-16)22(17)24(31)32/h3-4,7-8,10,16,20,28H,5-6,9,11-12H2,1-2H3,(H,31,32)/t16-,20-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
(1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid has a molecular weight of 506.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is sourced from PubChem (CID 67479110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).