(3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

C19H27N5O — CID 125158473

IUPAC(3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCc1nccn1[C@H](C)CC(=O)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C19H27N5O/c1-16(24-11-8-20-17(24)2)14-19(25)23-10-5-9-22(12-13-23)15-18-6-3-4-7-21-18/h3-4,6-8,11,16H,5,9-10,12-15H2,1-2H3/t16-/m1/s1
InChIKeyYSCGHPYQESVDGD-MRXNPFEDSA-N
MW341.46 g/mol
LogP2.27
Rot. Bonds5

About (3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

(3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 125158473) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is (3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID125158473
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name(3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCc1nccn1[C@H](C)CC(=O)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C19H27N5O/c1-16(24-11-8-20-17(24)2)14-19(25)23-10-5-9-22(12-13-23)15-18-6-3-4-7-21-18/h3-4,6-8,11,16H,5,9-10,12-15H2,1-2H3/t16-/m1/s1
InChIKeyYSCGHPYQESVDGD-MRXNPFEDSA-N
XLogP2.27
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one with MolForge

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Related Compounds

(3S)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 125158470
3,3-diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 14960357
2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774
3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one
CID 82510754
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
5-amino-4-methyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 82013925
[2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate
CID 3808346
(3-propan-2-ylimidazo[4,5-b]pyridin-6-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 176505929
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
(2R)-2-(2-methylimidazol-1-yl)-1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]propan-1-one
CID 126445384

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one (CID 125158473) is (3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is Cc1nccn1[C@H](C)CC(=O)N1CCCN(Cc2ccccn2)CC1.
What is the InChIKey of (3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is YSCGHPYQESVDGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27N5O/c1-16(24-11-8-20-17(24)2)14-19(25)23-10-5-9-22(12-13-23)15-18-6-3-4-7-21-18/h3-4,6-8,11,16H,5,9-10,12-15H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one?
(3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 341.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 125158473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).