4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid

C30H36N2O6 — CID 59633950

IUPAC4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid
SMILESCOc1cc(C2CN(C(=O)c3cc(OCCCC(=O)O)ccn3)C2)ccc1OCC1=CC2(CCCC2)CC1
InChIInChI=1S/C30H36N2O6/c1-36-27-15-22(6-7-26(27)38-20-21-8-12-30(17-21)10-2-3-11-30)23-18-32(19-23)29(35)25-16-24(9-13-31-25)37-14-4-5-28(33)34/h6-7,9,13,15-17,23H,2-5,8,10-12,14,18-20H2,1H3,(H,33,34)
InChIKeyRSZJJEQNLKTPTB-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.23
Rot. Bonds11

About 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid

4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid (PubChem CID 59633950) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid
PubChem CID59633950
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid
SMILESCOc1cc(C2CN(C(=O)c3cc(OCCCC(=O)O)ccn3)C2)ccc1OCC1=CC2(CCCC2)CC1
InChIInChI=1S/C30H36N2O6/c1-36-27-15-22(6-7-26(27)38-20-21-8-12-30(17-21)10-2-3-11-30)23-18-32(19-23)29(35)25-16-24(9-13-31-25)37-14-4-5-28(33)34/h6-7,9,13,15-17,23H,2-5,8,10-12,14,18-20H2,1H3,(H,33,34)
InChIKeyRSZJJEQNLKTPTB-UHFFFAOYSA-N
XLogP5.23
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid?
The IUPAC name of 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid (CID 59633950) is 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid is COc1cc(C2CN(C(=O)c3cc(OCCCC(=O)O)ccn3)C2)ccc1OCC1=CC2(CCCC2)CC1.
What is the InChIKey of 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid?
The InChIKey is RSZJJEQNLKTPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-36-27-15-22(6-7-26(27)38-20-21-8-12-30(17-21)10-2-3-11-30)23-18-32(19-23)29(35)25-16-24(9-13-31-25)37-14-4-5-28(33)34/h6-7,9,13,15-17,23H,2-5,8,10-12,14,18-20H2,1H3,(H,33,34).
What are the key properties of 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid?
4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid has a molecular weight of 520.63 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[3-methoxy-4-(spiro[4.4]non-3-en-3-ylmethoxy)phenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 59633950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).