1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C17H29N5O2 — CID 133114869

IUPAC1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C17H29N5O2/c23-12-16-11-21(17(24)5-8-22-14-18-13-19-22)10-15(16)9-20-6-3-1-2-4-7-20/h13-16,23H,1-12H2/t15-,16-/m0/s1
InChIKeyAZLOWUQPIYRWOF-HOTGVXAUSA-N
MW335.45 g/mol
LogP0.61
Rot. Bonds6

About 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 133114869) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID133114869
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(CCn1cncn1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C17H29N5O2/c23-12-16-11-21(17(24)5-8-22-14-18-13-19-22)10-15(16)9-20-6-3-1-2-4-7-20/h13-16,23H,1-12H2/t15-,16-/m0/s1
InChIKeyAZLOWUQPIYRWOF-HOTGVXAUSA-N
XLogP0.61
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 133109858
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 133127662
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 72868157
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94178820
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 66211984
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 43421122
1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 72896707
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 133122502
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 119634941

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 133114869) is 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(CCn1cncn1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1.
What is the InChIKey of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is AZLOWUQPIYRWOF-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H29N5O2/c23-12-16-11-21(17(24)5-8-22-14-18-13-19-22)10-15(16)9-20-6-3-1-2-4-7-20/h13-16,23H,1-12H2/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 335.45 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 133114869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).