[(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone

C22H35N3O3 — CID 124957075

IUPAC[(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone
SMILESCOc1ccc(CN(C)C[C@]2(O)CCCN(C(=O)C3CCNCC3)CC2)cc1
InChIInChI=1S/C22H35N3O3/c1-24(16-18-4-6-20(28-2)7-5-18)17-22(27)10-3-14-25(15-11-22)21(26)19-8-12-23-13-9-19/h4-7,19,23,27H,3,8-17H2,1-2H3/t22-/m0/s1
InChIKeyFWAZFLUTCUCRAQ-QFIPXVFZSA-N
MW389.54 g/mol
LogP1.87
Rot. Bonds6

About [(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone

[(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone (PubChem CID 124957075) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is [(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone
PubChem CID124957075
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name[(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone
SMILESCOc1ccc(CN(C)C[C@]2(O)CCCN(C(=O)C3CCNCC3)CC2)cc1
InChIInChI=1S/C22H35N3O3/c1-24(16-18-4-6-20(28-2)7-5-18)17-22(27)10-3-14-25(15-11-22)21(26)19-8-12-23-13-9-19/h4-7,19,23,27H,3,8-17H2,1-2H3/t22-/m0/s1
InChIKeyFWAZFLUTCUCRAQ-QFIPXVFZSA-N
XLogP1.87
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone with MolForge

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Related Compounds

[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone
CID 110123350
3-[2-[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 110123206
3-(4-methoxyphenyl)-1-[4-(piperidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311324
(3S)-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 95804626
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119313376
[(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 124947723
[3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 127245257
1-(cyclopropanecarbonyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 31425300
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]piperidin-4-ol
CID 62221334
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
4-[[(4-fluorophenyl)methyl-methylamino]methyl]azepan-4-ol
CID 175662545

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone (CID 124957075) is [(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone is COc1ccc(CN(C)C[C@]2(O)CCCN(C(=O)C3CCNCC3)CC2)cc1.
What is the InChIKey of [(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone?
The InChIKey is FWAZFLUTCUCRAQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-24(16-18-4-6-20(28-2)7-5-18)17-22(27)10-3-14-25(15-11-22)21(26)19-8-12-23-13-9-19/h4-7,19,23,27H,3,8-17H2,1-2H3/t22-/m0/s1.
What are the key properties of [(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone?
[(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone has a molecular weight of 389.54 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 124957075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).