3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride

C23H39Cl2N5O — CID 70352699

IUPAC3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride
SMILESCl.Cl.Oc1ccc2c(c1)c(NCCCN1CCCCCC1)nn2CCCN1CCCC1
InChIInChI=1S/C23H37N5O.2ClH/c29-20-9-10-22-21(19-20)23(24-11-7-16-26-12-3-1-2-4-13-26)25-28(22)18-8-17-27-14-5-6-15-27;;/h9-10,19,29H,1-8,11-18H2,(H,24,25);2*1H
InChIKeyPPSRPXNGADMYRH-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.75
Rot. Bonds9

About 3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride

3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride (PubChem CID 70352699) has the molecular formula C23H39Cl2N5O and a molecular weight of 472.51 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride
PubChem CID70352699
Molecular FormulaC23H39Cl2N5O
Molecular Weight472.51 g/mol
Exact Mass471.25
IUPAC Name3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride
SMILESCl.Cl.Oc1ccc2c(c1)c(NCCCN1CCCCCC1)nn2CCCN1CCCC1
InChIInChI=1S/C23H37N5O.2ClH/c29-20-9-10-22-21(19-20)23(24-11-7-16-26-12-3-1-2-4-13-26)25-28(22)18-8-17-27-14-5-6-15-27;;/h9-10,19,29H,1-8,11-18H2,(H,24,25);2*1H
InChIKeyPPSRPXNGADMYRH-UHFFFAOYSA-N
XLogP4.75
TPSA56.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(6-piperidin-1-ylhexylamino)-1-(3-piperidin-1-ylpropyl)indazol-5-ol
CID 13210615
3-[3-(diethylamino)propylamino]-1-(3-morpholin-4-ylpropyl)indazol-5-ol
CID 13210625
1-[2-(azepan-1-yl)ethylamino]isoquinolin-7-ol
CID 106537916
1-[3-(azepan-1-yl)propyl]-3-bromoindazole
CID 54493358
3-cyclopentyl-1-(2-piperidin-1-ylethyl)indazol-6-ol
CID 135736086
4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol
CID 43203858
2-chloro-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 12703170
N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine
CID 66355718
N-(3-piperidin-1-ylpropyl)-1-propylindazole-3-carboxamide
CID 18969248
1-N,2-N-bis(3-piperidin-1-ylpropyl)acridine-1,2-diamine
CID 91527469
2-(4-hydroxyphenyl)-3-methyl-1-(4-pyrrolidin-1-ylbutyl)indol-5-ol
CID 15925647
N-(3-pyrrolidin-1-ylpropyl)thiophen-3-amine
CID 66352590

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride?
The IUPAC name of 3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride (CID 70352699) is 3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride.
What is the SMILES notation for 3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride?
The canonical SMILES for 3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride is Cl.Cl.Oc1ccc2c(c1)c(NCCCN1CCCCCC1)nn2CCCN1CCCC1.
What is the InChIKey of 3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride?
The InChIKey is PPSRPXNGADMYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O.2ClH/c29-20-9-10-22-21(19-20)23(24-11-7-16-26-12-3-1-2-4-13-26)25-28(22)18-8-17-27-14-5-6-15-27;;/h9-10,19,29H,1-8,11-18H2,(H,24,25);2*1H.
What are the key properties of 3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride?
3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride has a molecular weight of 472.51 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)propylamino]-1-(3-pyrrolidin-1-ylpropyl)indazol-5-ol;dihydrochloride is sourced from PubChem (CID 70352699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).