2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid

C26H27N5O2 — CID 70893823

IUPAC2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid
SMILESO=C(O)Cc1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1
InChIInChI=1S/C26H27N5O2/c32-25(33)18-20-16-21-6-4-10-27-26(21)24(17-20)30-12-5-11-29(14-15-30)19-22-9-13-31(28-22)23-7-2-1-3-8-23/h1-4,6-10,13,16-17H,5,11-12,14-15,18-19H2,(H,32,33)
InChIKeyHMZKJCFFXXCTDF-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.76
Rot. Bonds6

About 2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid

2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid (PubChem CID 70893823) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid
PubChem CID70893823
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid
SMILESO=C(O)Cc1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1
InChIInChI=1S/C26H27N5O2/c32-25(33)18-20-16-21-6-4-10-27-26(21)24(17-20)30-12-5-11-29(14-15-30)19-22-9-13-31(28-22)23-7-2-1-3-8-23/h1-4,6-10,13,16-17H,5,11-12,14-15,18-19H2,(H,32,33)
InChIKeyHMZKJCFFXXCTDF-UHFFFAOYSA-N
XLogP3.76
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline
CID 70809691
methyl 1-[2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetyl]azetidine-3-carboxylate
CID 59366178
1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde
CID 123259733
1-[(1-phenylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 62885515
3-(1-phenylpyrazol-3-yl)-N-propan-2-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propanamide
CID 70893898
1-[1-(3-fluorophenyl)pyrazol-3-yl]-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one
CID 70893907
1-(2-methylsulfonylethyl)-4-[(1-phenylpyrazol-3-yl)methyl]piperazine
CID 75431738
2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide
CID 87361996
2-(4-phenyl-1,4-diazepan-1-yl)-N-(2-quinolin-8-ylethyl)acetamide
CID 87019726
4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide
CID 126777266
[4-[(1-phenylpyrazol-3-yl)methyl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 47089961
8-[4-[(1-cyclopentylpiperidin-4-yl)methyl]-1,4-diazepan-1-yl]-7-methoxyquinoline;3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one;N-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)propyl]acetamide
CID 162001935

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid?
The IUPAC name of 2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid (CID 70893823) is 2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid?
The canonical SMILES for 2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid is O=C(O)Cc1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1.
What is the InChIKey of 2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid?
The InChIKey is HMZKJCFFXXCTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c32-25(33)18-20-16-21-6-4-10-27-26(21)24(17-20)30-12-5-11-29(14-15-30)19-22-9-13-31(28-22)23-7-2-1-3-8-23/h1-4,6-10,13,16-17H,5,11-12,14-15,18-19H2,(H,32,33).
What are the key properties of 2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid?
2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid has a molecular weight of 441.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-6-yl]acetic acid is sourced from PubChem (CID 70893823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).