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

C20H25ClN4O5 — CID 86762082

IUPAC5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(OC)c(C(=O)O)c3)C[C@H]2OC)nc1Cl
InChIInChI=1S/C20H25ClN4O5/c1-4-13-17(21)24-18(22-13)19(26)23-14-7-8-25(10-16(14)30-3)11-5-6-15(29-2)12(9-11)20(27)28/h5-6,9,14,16H,4,7-8,10H2,1-3H3,(H,22,24)(H,23,26)(H,27,28)/t14-,16+/m0/s1
InChIKeyDNTGGGIXKHAHRY-GOEBONIOSA-N
MW436.90 g/mol
LogP2.36
Rot. Bonds7

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

5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid (PubChem CID 86762082) has the molecular formula C20H25ClN4O5 and a molecular weight of 436.90 g/mol. Its IUPAC name is 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid
PubChem CID86762082
Molecular FormulaC20H25ClN4O5
Molecular Weight436.90 g/mol
Exact Mass436.15
IUPAC Name5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(OC)c(C(=O)O)c3)C[C@H]2OC)nc1Cl
InChIInChI=1S/C20H25ClN4O5/c1-4-13-17(21)24-18(22-13)19(26)23-14-7-8-25(10-16(14)30-3)11-5-6-15(29-2)12(9-11)20(27)28/h5-6,9,14,16H,4,7-8,10H2,1-3H3,(H,22,24)(H,23,26)(H,27,28)/t14-,16+/m0/s1
InChIKeyDNTGGGIXKHAHRY-GOEBONIOSA-N
XLogP2.36
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methylbenzoic acid
CID 140558099
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid
CID 140558121
3-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid
CID 140558160
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-6-methylpyridine-4-carboxylic acid
CID 140558113
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
2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid
CID 140558139
methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
CID 86648827
ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate
CID 86648742
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 59615481
1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
CID 86762049
4-chloro-5-ethyl-N-[(3S,4R)-1-[5-[(1S)-1-hydroxyethyl]-1,3,4-thiadiazol-2-yl]-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide
CID 135283684
4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid
CID 158529382

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid (CID 86762082) is 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid is CCc1[nH]c(C(=O)N[C@H]2CCN(c3ccc(OC)c(C(=O)O)c3)C[C@H]2OC)nc1Cl.
What is the InChIKey of 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid?
The InChIKey is DNTGGGIXKHAHRY-GOEBONIOSA-N. The full InChI is InChI=1S/C20H25ClN4O5/c1-4-13-17(21)24-18(22-13)19(26)23-14-7-8-25(10-16(14)30-3)11-5-6-15(29-2)12(9-11)20(27)28/h5-6,9,14,16H,4,7-8,10H2,1-3H3,(H,22,24)(H,23,26)(H,27,28)/t14-,16+/m0/s1.
What are the key properties of 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid?
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid has a molecular weight of 436.90 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 86762082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).