1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

C18H30N4O3 — CID 110128457

IUPAC1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CC[C@H](O)[C@@H](N(C)C3CCOCC3)CC2)c1
InChIInChI=1S/C18H30N4O3/c1-14-11-19-22(12-14)13-18(24)21-7-3-16(17(23)4-8-21)20(2)15-5-9-25-10-6-15/h11-12,15-17,23H,3-10,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyZEPKDBROVGFLIT-IRXDYDNUSA-N
MW350.46 g/mol
LogP0.65
Rot. Bonds4

About 1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 110128457) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID110128457
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CC[C@H](O)[C@@H](N(C)C3CCOCC3)CC2)c1
InChIInChI=1S/C18H30N4O3/c1-14-11-19-22(12-14)13-18(24)21-7-3-16(17(23)4-8-21)20(2)15-5-9-25-10-6-15/h11-12,15-17,23H,3-10,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyZEPKDBROVGFLIT-IRXDYDNUSA-N
XLogP0.65
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-hydroxyazetidin-1-yl)-2-(4-methylpyrazol-1-yl)ethanone
CID 156799354
1-[2-(4-methylpyrazol-1-yl)acetyl]piperidine-4-carbohydrazide
CID 55213875
(6S)-1-[2-(4-methylpyrazol-1-yl)acetyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 124940394
2-(4-methylpyrazol-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 146126134
1-[(3R,4R)-3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 97026533
1-[(2R)-2-methyl-2-(morpholine-4-carbonyl)morpholin-4-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 92632639
1-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110128649
1-[(3R)-3-(N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124954639
1-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124996250
(6R,11S)-11-hydroxy-8-[2-(4-methylpyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 164694482
1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 70767388
N-methyl-N-[(4S)-1-[2-(4-methylpyrazol-1-yl)acetyl]azepan-4-yl]isoquinoline-1-carboxamide
CID 92635112

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 110128457) is 1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2CC[C@H](O)[C@@H](N(C)C3CCOCC3)CC2)c1.
What is the InChIKey of 1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is ZEPKDBROVGFLIT-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-14-11-19-22(12-14)13-18(24)21-7-3-16(17(23)4-8-21)20(2)15-5-9-25-10-6-15/h11-12,15-17,23H,3-10,13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 350.46 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-hydroxy-5-[methyl(oxan-4-yl)amino]azepan-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 110128457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).