ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate

C21H28ClN5O4 — CID 86648742

IUPACethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](OC)C2)ncc1C
InChIInChI=1S/C21H28ClN5O4/c1-5-14-18(22)26-19(24-14)20(28)25-15-7-8-27(11-16(15)30-4)17-9-13(12(3)10-23-17)21(29)31-6-2/h9-10,15-16H,5-8,11H2,1-4H3,(H,24,26)(H,25,28)/t15-,16+/m0/s1
InChIKeyMFMJOBOPTCWBPK-JKSUJKDBSA-N
MW449.94 g/mol
LogP2.53
Rot. Bonds7

About ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate

ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate (PubChem CID 86648742) has the molecular formula C21H28ClN5O4 and a molecular weight of 449.94 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate
PubChem CID86648742
Molecular FormulaC21H28ClN5O4
Molecular Weight449.94 g/mol
Exact Mass449.18
IUPAC Nameethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](OC)C2)ncc1C
InChIInChI=1S/C21H28ClN5O4/c1-5-14-18(22)26-19(24-14)20(28)25-15-7-8-27(11-16(15)30-4)17-9-13(12(3)10-23-17)21(29)31-6-2/h9-10,15-16H,5-8,11H2,1-4H3,(H,24,26)(H,25,28)/t15-,16+/m0/s1
InChIKeyMFMJOBOPTCWBPK-JKSUJKDBSA-N
XLogP2.53
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-6-methylpyridine-4-carboxylic acid
CID 140558113
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid
CID 140558099
methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
CID 86648827
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 59615481
3-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid
CID 140558160
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid
CID 140558121
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid
CID 86762082
ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 86648461
N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
CID 135283672
ethyl 2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(methanesulfonamido)pyridine-4-carboxylate
CID 131730326
ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoroethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 87444988
ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate
CID 135283720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate?
The IUPAC name of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate (CID 86648742) is ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate is CCOC(=O)c1cc(N2CC[C@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@H](OC)C2)ncc1C.
What is the InChIKey of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate?
The InChIKey is MFMJOBOPTCWBPK-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H28ClN5O4/c1-5-14-18(22)26-19(24-14)20(28)25-15-7-8-27(11-16(15)30-4)17-9-13(12(3)10-23-17)21(29)31-6-2/h9-10,15-16H,5-8,11H2,1-4H3,(H,24,26)(H,25,28)/t15-,16+/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate?
ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate has a molecular weight of 449.94 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate is sourced from PubChem (CID 86648742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).