2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

C20H31N5O — CID 56905339

IUPAC2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC2(CCNCC2)CN1)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H31N5O/c26-19(18-14-20(16-23-18)4-8-22-9-5-20)25-11-1-10-24(12-13-25)15-17-2-6-21-7-3-17/h2-3,6-7,18,22-23H,1,4-5,8-16H2
InChIKeyUQIAEUGEXADDNJ-UHFFFAOYSA-N
MW357.50 g/mol
LogP0.85
Rot. Bonds3

About 2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone

2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 56905339) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID56905339
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC2(CCNCC2)CN1)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H31N5O/c26-19(18-14-20(16-23-18)4-8-22-9-5-20)25-11-1-10-24(12-13-25)15-17-2-6-21-7-3-17/h2-3,6-7,18,22-23H,1,4-5,8-16H2
InChIKeyUQIAEUGEXADDNJ-UHFFFAOYSA-N
XLogP0.85
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[(3R)-2,8-diazaspiro[4.5]decan-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 95729563
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60937367
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 119399417
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119838980
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838937
[(2R)-6-azaspiro[2.5]octan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 125174143
(2-hydroxycyclopentyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 110013764
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 47030918
(3R)-8-(3-pyridin-4-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97150471

Frequently Asked Questions

What is the IUPAC name of 2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 56905339) is 2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(C1CC2(CCNCC2)CN1)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of 2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is UQIAEUGEXADDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c26-19(18-14-20(16-23-18)4-8-22-9-5-20)25-11-1-10-24(12-13-25)15-17-2-6-21-7-3-17/h2-3,6-7,18,22-23H,1,4-5,8-16H2.
What are the key properties of 2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone?
2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 357.50 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diazaspiro[4.5]decan-3-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56905339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).