1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid

C30H32ClN3O3 — CID 67789960

IUPAC1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid
SMILESO=C(O)C1(OCCN2CCCN(Cc3cccnc3-c3ccc(Cl)cc3)CC2)CC=Cc2ccccc21
InChIInChI=1S/C30H32ClN3O3/c31-26-12-10-24(11-13-26)28-25(8-4-15-32-28)22-34-17-5-16-33(18-19-34)20-21-37-30(29(35)36)14-3-7-23-6-1-2-9-27(23)30/h1-4,6-13,15H,5,14,16-22H2,(H,35,36)
InChIKeyLEHATLMBDFLEJO-UHFFFAOYSA-N
MW518.06 g/mol
LogP5.32
Rot. Bonds8

About 1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid

1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid (PubChem CID 67789960) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is 1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid
PubChem CID67789960
Molecular FormulaC30H32ClN3O3
Molecular Weight518.06 g/mol
Exact Mass517.21
IUPAC Name1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid
SMILESO=C(O)C1(OCCN2CCCN(Cc3cccnc3-c3ccc(Cl)cc3)CC2)CC=Cc2ccccc21
InChIInChI=1S/C30H32ClN3O3/c31-26-12-10-24(11-13-26)28-25(8-4-15-32-28)22-34-17-5-16-33(18-19-34)20-21-37-30(29(35)36)14-3-7-23-6-1-2-9-27(23)30/h1-4,6-13,15H,5,14,16-22H2,(H,35,36)
InChIKeyLEHATLMBDFLEJO-UHFFFAOYSA-N
XLogP5.32
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid?
The IUPAC name of 1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid (CID 67789960) is 1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid is O=C(O)C1(OCCN2CCCN(Cc3cccnc3-c3ccc(Cl)cc3)CC2)CC=Cc2ccccc21.
What is the InChIKey of 1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid?
The InChIKey is LEHATLMBDFLEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O3/c31-26-12-10-24(11-13-26)28-25(8-4-15-32-28)22-34-17-5-16-33(18-19-34)20-21-37-30(29(35)36)14-3-7-23-6-1-2-9-27(23)30/h1-4,6-13,15H,5,14,16-22H2,(H,35,36).
What are the key properties of 1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid?
1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid has a molecular weight of 518.06 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethoxy]-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 67789960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).