methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate

C22H29N3O3 — CID 118263722

IUPACmethyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2nc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C22H29N3O3/c1-28-22(27)17-13-15-7-5-6-10-18(15)24-21(17)25-12-11-19(20(26)14-25)23-16-8-3-2-4-9-16/h5-7,10,13,16,19-20,23,26H,2-4,8-9,11-12,14H2,1H3/t19-,20-/m1/s1
InChIKeyUXKTZGHFQFZEBT-WOJBJXKFSA-N
MW383.49 g/mol
LogP2.88
Rot. Bonds4

About methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate

methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate (PubChem CID 118263722) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate
PubChem CID118263722
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccccc2nc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C22H29N3O3/c1-28-22(27)17-13-15-7-5-6-10-18(15)24-21(17)25-12-11-19(20(26)14-25)23-16-8-3-2-4-9-16/h5-7,10,13,16,19-20,23,26H,2-4,8-9,11-12,14H2,1H3/t19-,20-/m1/s1
InChIKeyUXKTZGHFQFZEBT-WOJBJXKFSA-N
XLogP2.88
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate?
The IUPAC name of methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate (CID 118263722) is methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate is COC(=O)c1cc2ccccc2nc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.
What is the InChIKey of methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate?
The InChIKey is UXKTZGHFQFZEBT-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-28-22(27)17-13-15-7-5-6-10-18(15)24-21(17)25-12-11-19(20(26)14-25)23-16-8-3-2-4-9-16/h5-7,10,13,16,19-20,23,26H,2-4,8-9,11-12,14H2,1H3/t19-,20-/m1/s1.
What are the key properties of methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate?
methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 118263722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).