N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

C22H31N5O3 — CID 124943440

IUPACN-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3n[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C22H31N5O3/c1-16(28)23-17-7-12-26(13-8-17)15-22(30)9-4-11-27(14-10-22)21(29)20-18-5-2-3-6-19(18)24-25-20/h2-3,5-6,17,30H,4,7-15H2,1H3,(H,23,28)(H,24,25)/t22-/m0/s1
InChIKeyBCPJZBOXSJOOLJ-QFIPXVFZSA-N
MW413.52 g/mol
LogP1.52
Rot. Bonds4

About N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 124943440) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
PubChem CID124943440
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3n[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C22H31N5O3/c1-16(28)23-17-7-12-26(13-8-17)15-22(30)9-4-11-27(14-10-22)21(29)20-18-5-2-3-6-19(18)24-25-20/h2-3,5-6,17,30H,4,7-15H2,1H3,(H,23,28)(H,24,25)/t22-/m0/s1
InChIKeyBCPJZBOXSJOOLJ-QFIPXVFZSA-N
XLogP1.52
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide with MolForge

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Related Compounds

N-[1-[[(4S)-4-hydroxy-1-(1H-indole-2-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 125008294
N-[1-[[4-hydroxy-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110123178
N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124963059
N-[1-[[4-hydroxy-1-(1-methylpyrazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110098133
N-[1-[[4-hydroxy-1-(1H-imidazole-5-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110112053
N-[1-[[4-hydroxy-1-(6-methylpyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110098129
N-[1-[[(4R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124984919
N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 125021477
N-[1-[[(4R)-1-[4-(dimethylamino)benzoyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124969198
N-[1-[[(4R)-4-hydroxy-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124942700
N-[1-[[(4R)-4-hydroxy-1-[4-(methoxymethyl)benzoyl]azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124998669
N-[1-[[(4R)-4-hydroxy-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124988342

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (CID 124943440) is N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(C[C@]2(O)CCCN(C(=O)c3n[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is BCPJZBOXSJOOLJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-16(28)23-17-7-12-26(13-8-17)15-22(30)9-4-11-27(14-10-22)21(29)20-18-5-2-3-6-19(18)24-25-20/h2-3,5-6,17,30H,4,7-15H2,1H3,(H,23,28)(H,24,25)/t22-/m0/s1.
What are the key properties of N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?
N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4S)-4-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 124943440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).