1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone

C20H27N5O3 — CID 110158896

IUPAC1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)c3n[nH]c4ccccc34)CC[C@@H]2O)CC1
InChIInChI=1S/C20H27N5O3/c1-14(26)23-10-12-24(13-11-23)17-6-8-25(9-7-18(17)27)20(28)19-15-4-2-3-5-16(15)21-22-19/h2-5,17-18,27H,6-13H2,1H3,(H,21,22)/t17-,18-/m0/s1
InChIKeyNOVDDMGCFBMSHQ-ROUUACIJSA-N
MW385.47 g/mol
LogP0.69
Rot. Bonds2

About 1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone

1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone (PubChem CID 110158896) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
PubChem CID110158896
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)c3n[nH]c4ccccc34)CC[C@@H]2O)CC1
InChIInChI=1S/C20H27N5O3/c1-14(26)23-10-12-24(13-11-23)17-6-8-25(9-7-18(17)27)20(28)19-15-4-2-3-5-16(15)21-22-19/h2-5,17-18,27H,6-13H2,1H3,(H,21,22)/t17-,18-/m0/s1
InChIKeyNOVDDMGCFBMSHQ-ROUUACIJSA-N
XLogP0.69
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
(4-cyclopropyl-1,4-diazepan-1-yl)-(1H-indazol-3-yl)methanone
CID 49077810
[4-(hydroxymethyl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 54878386
1H-indazol-3-yl-(4-phenylpiperidin-1-yl)methanone
CID 143724811
1-[4-[(4S,5S)-5-hydroxy-1-(3-phenyl-1H-pyrazole-5-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
CID 110164430
2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 173210178
1H-indazol-3-yl-[4-(2-methoxyphenoxy)piperidin-1-yl]methanone
CID 70783899
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(1H-indazol-3-yl)methanone
CID 11715985
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 31909611
1H-indazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95706821
1H-indazol-3-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465787
N-(1-acetylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 10108057

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone (CID 110158896) is 1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@H]2CCN(C(=O)c3n[nH]c4ccccc34)CC[C@@H]2O)CC1.
What is the InChIKey of 1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone?
The InChIKey is NOVDDMGCFBMSHQ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-14(26)23-10-12-24(13-11-23)17-6-8-25(9-7-18(17)27)20(28)19-15-4-2-3-5-16(15)21-22-19/h2-5,17-18,27H,6-13H2,1H3,(H,21,22)/t17-,18-/m0/s1.
What are the key properties of 1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone?
1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone has a molecular weight of 385.47 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110158896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).