5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole

C20H25N5O — CID 56895863

IUPAC5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole
SMILESCOc1ccc2n[nH]c(CN3CCCN(c4ccnc(C)c4)CC3)c2c1
InChIInChI=1S/C20H25N5O/c1-15-12-16(6-7-21-15)25-9-3-8-24(10-11-25)14-20-18-13-17(26-2)4-5-19(18)22-23-20/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,22,23)
InChIKeyFYSPIRKEXMCEIR-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.99
Rot. Bonds4

About 5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole

5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole (PubChem CID 56895863) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole.

Molecular Properties

Compound Name5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole
PubChem CID56895863
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole
SMILESCOc1ccc2n[nH]c(CN3CCCN(c4ccnc(C)c4)CC3)c2c1
InChIInChI=1S/C20H25N5O/c1-15-12-16(6-7-21-15)25-9-3-8-24(10-11-25)14-20-18-13-17(26-2)4-5-19(18)22-23-20/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,22,23)
InChIKeyFYSPIRKEXMCEIR-UHFFFAOYSA-N
XLogP2.99
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-indazole
CID 154090742
3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-methoxy-2H-indazole
CID 56898962
5-methoxy-3-[[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]methyl]-2H-indazole
CID 70716523
5-methoxy-3-[[3-(3-methoxypropyl)piperidin-1-yl]methyl]-2H-indazole
CID 70752715
4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313581
1-(2-methyl-4-pyridinyl)-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,4-diazepane
CID 56893832
2-(2,4-dimethoxyphenyl)-1-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 70746036
1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 77098242
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
CID 56886461
2-ethyl-8-[(5-methoxy-2H-indazol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70719515
(1R,5S)-6-(cyclobutylmethyl)-3-[(5-methoxy-2H-indazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133110057
7-[(5-methoxy-2H-indazol-3-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70718335

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole?
The IUPAC name of 5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole (CID 56895863) is 5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole.
What is the SMILES notation for 5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole?
The canonical SMILES for 5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole is COc1ccc2n[nH]c(CN3CCCN(c4ccnc(C)c4)CC3)c2c1.
What is the InChIKey of 5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole?
The InChIKey is FYSPIRKEXMCEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-15-12-16(6-7-21-15)25-9-3-8-24(10-11-25)14-20-18-13-17(26-2)4-5-19(18)22-23-20/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,22,23).
What are the key properties of 5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole?
5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole has a molecular weight of 351.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-2H-indazole is sourced from PubChem (CID 56895863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).