1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone

C21H25N5O — CID 124959850

IUPAC1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ncc[nH]2)C[C@H](Cc2ccc3ncccc3c2)C1
InChIInChI=1S/C21H25N5O/c1-16(27)26-10-9-25(15-21-23-7-8-24-21)13-18(14-26)11-17-4-5-20-19(12-17)3-2-6-22-20/h2-8,12,18H,9-11,13-15H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyGQEYPNVBTKWIEL-SFHVURJKSA-N
MW363.47 g/mol
LogP2.48
Rot. Bonds4

About 1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone

1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 124959850) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID124959850
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ncc[nH]2)C[C@H](Cc2ccc3ncccc3c2)C1
InChIInChI=1S/C21H25N5O/c1-16(27)26-10-9-25(15-21-23-7-8-24-21)13-18(14-26)11-17-4-5-20-19(12-17)3-2-6-22-20/h2-8,12,18H,9-11,13-15H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyGQEYPNVBTKWIEL-SFHVURJKSA-N
XLogP2.48
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline
CID 95828196
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95708664
(6-methyl-2-pyridinyl)-[(6R)-4-methyl-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 124969600
1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815349
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-ol
CID 79031483
pyridin-3-yl-[3-(quinolin-6-ylmethyl)pyrrolidin-1-yl]methanone
CID 110258714
pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125019888
4-(2-quinolin-6-ylethyl)piperazine-1-carboxylic acid
CID 118666820
1-[(6S)-4-[(3-pyrimidin-2-yloxyphenyl)methyl]-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 125020112
(2-methylpyrimidin-5-yl)-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124966699
(1-methylpyrazol-4-yl)-[(3R)-3-(quinolin-6-ylmethyl)pyrrolidin-1-yl]methanone
CID 95828739

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 124959850) is 1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(Cc2ncc[nH]2)C[C@H](Cc2ccc3ncccc3c2)C1.
What is the InChIKey of 1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is GQEYPNVBTKWIEL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N5O/c1-16(27)26-10-9-25(15-21-23-7-8-24-21)13-18(14-26)11-17-4-5-20-19(12-17)3-2-6-22-20/h2-8,12,18H,9-11,13-15H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of 1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone?
1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 363.47 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-(1H-imidazol-2-ylmethyl)-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 124959850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).