1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid

C26H28N6O3 — CID 118664513

IUPAC1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid
SMILESCCCC(N)c1cccc(-c2cc(N3CC(C(=O)O)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C26H28N6O3/c1-2-5-20(27)22-8-4-7-21(30-22)16-10-23(31-13-17(14-31)26(34)35)19-12-28-32(24(19)11-16)25-9-3-6-18(15-33)29-25/h3-4,6-12,17,20,33H,2,5,13-15,27H2,1H3,(H,34,35)
InChIKeyBXZQMOJGXJTPCN-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.30
Rot. Bonds8

About 1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid

1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid (PubChem CID 118664513) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid
PubChem CID118664513
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid
SMILESCCCC(N)c1cccc(-c2cc(N3CC(C(=O)O)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C26H28N6O3/c1-2-5-20(27)22-8-4-7-21(30-22)16-10-23(31-13-17(14-31)26(34)35)19-12-28-32(24(19)11-16)25-9-3-6-18(15-33)29-25/h3-4,6-12,17,20,33H,2,5,13-15,27H2,1H3,(H,34,35)
InChIKeyBXZQMOJGXJTPCN-UHFFFAOYSA-N
XLogP3.30
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid
CID 118664511
[6-[6-[6-(1-aminobutyl)-2-pyridinyl]-4-(hydroxymethyl)indazol-1-yl]-2-pyridinyl]methanol
CID 118663570
[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[(dimethylamino)methyl]indazol-1-yl]-2-pyridinyl]methanol
CID 118664042
[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-[iodo(methyl)amino]indazol-1-yl]-2-pyridinyl]methanol
CID 145002472
[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(3-methoxypropoxy)indazol-1-yl]-2-pyridinyl]methanol
CID 118663805
(4S)-4-amino-4-[6-[4-ethoxy-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-6-yl]-2-pyridinyl]butan-1-ol
CID 118664562
4-amino-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(1-methylpyrazol-3-yl)indazol-6-yl]-2-pyridinyl]butan-1-ol
CID 118663731
4-amino-4-[6-[1-[6-(hydroxymethyl)-2-pyridinyl]-4-(2-methoxyethoxy)indazol-6-yl]-2-pyridinyl]butan-1-ol
CID 118664265
[6-[6-[4-[(1S)-1-aminobutyl]pyrimidin-2-yl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
CID 118663716
[6-[6-[6-(4-aminobutyl)-2-pyridinyl]-4-piperidin-1-ylindazol-1-yl]-2-pyridinyl]methanol
CID 155123759
[6-[6-[6-(1-amino-2-methoxybutyl)-2-pyridinyl]-4-ethoxyindazol-1-yl]-2-pyridinyl]methanol
CID 166646236
[6-[6-[6-[(1S)-1-(dimethylamino)butyl]-2-pyridinyl]indazol-1-yl]-2-pyridinyl]methanol
CID 118663980

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid (CID 118664513) is 1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid is CCCC(N)c1cccc(-c2cc(N3CC(C(=O)O)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of 1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid?
The InChIKey is BXZQMOJGXJTPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-2-5-20(27)22-8-4-7-21(30-22)16-10-23(31-13-17(14-31)26(34)35)19-12-28-32(24(19)11-16)25-9-3-6-18(15-33)29-25/h3-4,6-12,17,20,33H,2,5,13-15,27H2,1H3,(H,34,35).
What are the key properties of 1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid?
1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid has a molecular weight of 472.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-(1-aminobutyl)-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118664513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).