ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate

C19H25N4O3+ — CID 123462747

IUPACethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate
SMILESCCOC(=O)c1cnc2[nH+]c[nH]c2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C19H24N4O3/c1-2-26-18(24)13-8-20-17-16(21-9-22-17)15(13)23-14-11-3-10-4-12(14)7-19(25,5-10)6-11/h8-12,14,25H,2-7H2,1H3,(H2,20,21,22,23)/p+1/t10?,11-,12+,14?,19?
InChIKeyHXBZGPWZXGBHRG-MULWQEDBSA-O
MW357.43 g/mol
LogP1.91
Rot. Bonds4

About ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate

ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate (PubChem CID 123462747) has the molecular formula C19H25N4O3+ and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate
PubChem CID123462747
Molecular FormulaC19H25N4O3+
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Nameethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate
SMILESCCOC(=O)c1cnc2[nH+]c[nH]c2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C19H24N4O3/c1-2-26-18(24)13-8-20-17-16(21-9-22-17)15(13)23-14-11-3-10-4-12(14)7-19(25,5-10)6-11/h8-12,14,25H,2-7H2,1H3,(H2,20,21,22,23)/p+1/t10?,11-,12+,14?,19?
InChIKeyHXBZGPWZXGBHRG-MULWQEDBSA-O
XLogP1.91
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate with MolForge

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Related Compounds

[(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 87206460
7-[[(1S,3S)-5-hydroxy-2-adamantyl]amino]-N-methyl-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 66924098
4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
CID 67998252
ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70792121
N-(2-amino-2-methylpropyl)-4-[(5-hydroxy-2-adamantyl)amino]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70795959
4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 76659220
N-[(4-cyanophenyl)methyl]-4-[(5-hydroxy-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792178
4-[[5-(nitrosomethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]adamantan-1-ol
CID 90743712
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
ethyl 4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70793676
ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate
CID 118503001
ethyl 4-[[(1S,3S)-3-methylcyclopentyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159438356

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate?
The IUPAC name of ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate (CID 123462747) is ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate.
What is the SMILES notation for ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate?
The canonical SMILES for ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate is CCOC(=O)c1cnc2[nH+]c[nH]c2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate?
The InChIKey is HXBZGPWZXGBHRG-MULWQEDBSA-O. The full InChI is InChI=1S/C19H24N4O3/c1-2-26-18(24)13-8-20-17-16(21-9-22-17)15(13)23-14-11-3-10-4-12(14)7-19(25,5-10)6-11/h8-12,14,25H,2-7H2,1H3,(H2,20,21,22,23)/p+1/t10?,11-,12+,14?,19?.
What are the key properties of ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate?
ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-imidazo[4,5-b]pyridin-3-ium-6-carboxylate is sourced from PubChem (CID 123462747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).