methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate

C22H29ClN4O3 — CID 42286529

IUPACmethyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12
InChIInChI=1S/C22H29ClN4O3/c1-30-22(29)17-8-7-13-26(17)15-18-20(24-19-10-9-16(23)14-27(18)19)21(28)25-11-5-3-2-4-6-12-25/h9-10,14,17H,2-8,11-13,15H2,1H3/t17-/m0/s1
InChIKeyCBVZSVYNLJVAIN-KRWDZBQOSA-N
MW432.95 g/mol
LogP3.53
Rot. Bonds4

About methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 42286529) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID42286529
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Namemethyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12
InChIInChI=1S/C22H29ClN4O3/c1-30-22(29)17-8-7-13-26(17)15-18-20(24-19-10-9-16(23)14-27(18)19)21(28)25-11-5-3-2-4-6-12-25/h9-10,14,17H,2-8,11-13,15H2,1H3/t17-/m0/s1
InChIKeyCBVZSVYNLJVAIN-KRWDZBQOSA-N
XLogP3.53
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]piperidine-3-carboxamide
CID 45204252
azocan-1-yl-[6-chloro-3-[(3-methylsulfanylpropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 42513954
1-[[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperidine-2-carboxamide
CID 56879410
azocan-1-yl-[6-chloro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 56865999
azocan-1-yl-[6-chloro-3-[[(6-methyl-2-pyridinyl)methylamino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 42512739
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
azocan-1-yl-[6-chloro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 42098612
azocan-1-yl-[6-chloro-3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]imidazo[1,2-a]pyridin-2-yl]methanone
CID 29214811
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
methyl 1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidine-2-carboxylate
CID 78915575
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate (CID 42286529) is methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12.
What is the InChIKey of methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is CBVZSVYNLJVAIN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-30-22(29)17-8-7-13-26(17)15-18-20(24-19-10-9-16(23)14-27(18)19)21(28)25-11-5-3-2-4-6-12-25/h9-10,14,17H,2-8,11-13,15H2,1H3/t17-/m0/s1.
What are the key properties of methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 432.95 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42286529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).