ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate

C32H45N7O4 — CID 176577848

IUPACethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC2CCN(C(=O)c3ccc4ncn(Cc5ccccc5OCCN(C)C)c4n3)CC2)CC1
InChIInChI=1S/C32H45N7O4/c1-4-42-30(40)23-37-17-15-36(16-18-37)21-25-11-13-38(14-12-25)32(41)28-10-9-27-31(34-28)39(24-33-27)22-26-7-5-6-8-29(26)43-20-19-35(2)3/h5-10,24-25H,4,11-23H2,1-3H3
InChIKeyRSZRZTVUZVTWAV-UHFFFAOYSA-N
MW591.76 g/mol
LogP2.45
Rot. Bonds12

About ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate

ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate (PubChem CID 176577848) has the molecular formula C32H45N7O4 and a molecular weight of 591.76 g/mol. Its IUPAC name is ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
PubChem CID176577848
Molecular FormulaC32H45N7O4
Molecular Weight591.76 g/mol
Exact Mass591.35
IUPAC Nameethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC2CCN(C(=O)c3ccc4ncn(Cc5ccccc5OCCN(C)C)c4n3)CC2)CC1
InChIInChI=1S/C32H45N7O4/c1-4-42-30(40)23-37-17-15-36(16-18-37)21-25-11-13-38(14-12-25)32(41)28-10-9-27-31(34-28)39(24-33-27)22-26-7-5-6-8-29(26)43-20-19-35(2)3/h5-10,24-25H,4,11-23H2,1-3H3
InChIKeyRSZRZTVUZVTWAV-UHFFFAOYSA-N
XLogP2.45
TPSA96.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.76
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[4-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176761078
cyclobutyl-[4-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 135120176
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
ethyl 2-[4-[[1-(2-cyclohexylacetyl)piperidin-4-yl]methyl]piperazin-1-yl]acetate
CID 176578183
N-[2-[2-[3-[4-[3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide
CID 176576937
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 77094318
ethyl 1-[N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157885
6-cyclopropyl-3-[[1-(quinoline-2-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126941517
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 110284786
N,N-dimethyl-2-[2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenoxy]ethanamine
CID 120848506
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111958409
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate (CID 176577848) is ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CC2CCN(C(=O)c3ccc4ncn(Cc5ccccc5OCCN(C)C)c4n3)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is RSZRZTVUZVTWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O4/c1-4-42-30(40)23-37-17-15-36(16-18-37)21-25-11-13-38(14-12-25)32(41)28-10-9-27-31(34-28)39(24-33-27)22-26-7-5-6-8-29(26)43-20-19-35(2)3/h5-10,24-25H,4,11-23H2,1-3H3.
What are the key properties of ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 591.76 g/mol, XLogP of 2.45, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 176577848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).