azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone

C21H27ClN4O2 — CID 95502478

IUPACazocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESO=C(c1nc2ccc(Cl)cn2c1CN1CC=C[C@H]1CO)N1CCCCCCC1
InChIInChI=1S/C21H27ClN4O2/c22-16-8-9-19-23-20(21(28)24-10-4-2-1-3-5-11-24)18(26(19)13-16)14-25-12-6-7-17(25)15-27/h6-9,13,17,27H,1-5,10-12,14-15H2/t17-/m0/s1
InChIKeyOGPPTTOFBRQHQK-KRWDZBQOSA-N
MW402.93 g/mol
LogP3.13
Rot. Bonds4

About azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone

azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 95502478) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID95502478
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Nameazocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESO=C(c1nc2ccc(Cl)cn2c1CN1CC=C[C@H]1CO)N1CCCCCCC1
InChIInChI=1S/C21H27ClN4O2/c22-16-8-9-19-23-20(21(28)24-10-4-2-1-3-5-11-24)18(26(19)13-16)14-25-12-6-7-17(25)15-27/h6-9,13,17,27H,1-5,10-12,14-15H2/t17-/m0/s1
InChIKeyOGPPTTOFBRQHQK-KRWDZBQOSA-N
XLogP3.13
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone with MolForge

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Related Compounds

methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate
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1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-3-carboxamide
CID 45204252
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CID 95555324
[3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]-8-methylimidazo[1,2-a]pyridin-2-yl]-morpholin-4-ylmethanone
CID 95555325
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CID 42512739
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CID 42591908
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CID 25287105
[6-chloro-3-[(4-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24817599

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The IUPAC name of azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone (CID 95502478) is azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone.
What is the SMILES notation for azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The canonical SMILES for azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone is O=C(c1nc2ccc(Cl)cn2c1CN1CC=C[C@H]1CO)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is OGPPTTOFBRQHQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c22-16-8-9-19-23-20(21(28)24-10-4-2-1-3-5-11-24)18(26(19)13-16)14-25-12-6-7-17(25)15-27/h6-9,13,17,27H,1-5,10-12,14-15H2/t17-/m0/s1.
What are the key properties of azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 402.93 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[6-chloro-3-[[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 95502478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).