methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate

C23H31N3O4 — CID 58656228

IUPACmethyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC[C@H](NC(=O)C34CC5CC(C3)C(O)C(C5)C4)C2)nc1
InChIInChI=1S/C23H31N3O4/c1-30-21(28)15-4-5-19(24-12-15)26-6-2-3-18(13-26)25-22(29)23-9-14-7-16(10-23)20(27)17(8-14)11-23/h4-5,12,14,16-18,20,27H,2-3,6-11,13H2,1H3,(H,25,29)/t14?,16?,17?,18-,20?,23?/m0/s1
InChIKeyTWVKDDIOTZKISE-OPDWUDIFSA-N
MW413.52 g/mol
LogP2.14
Rot. Bonds4

About methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate

methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 58656228) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID58656228
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Namemethyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC[C@H](NC(=O)C34CC5CC(C3)C(O)C(C5)C4)C2)nc1
InChIInChI=1S/C23H31N3O4/c1-30-21(28)15-4-5-19(24-12-15)26-6-2-3-18(13-26)25-22(29)23-9-14-7-16(10-23)20(27)17(8-14)11-23/h4-5,12,14,16-18,20,27H,2-3,6-11,13H2,1H3,(H,25,29)/t14?,16?,17?,18-,20?,23?/m0/s1
InChIKeyTWVKDDIOTZKISE-OPDWUDIFSA-N
XLogP2.14
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate (CID 58656228) is methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2CCC[C@H](NC(=O)C34CC5CC(C3)C(O)C(C5)C4)C2)nc1.
What is the InChIKey of methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is TWVKDDIOTZKISE-OPDWUDIFSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-30-21(28)15-4-5-19(24-12-15)26-6-2-3-18(13-26)25-22(29)23-9-14-7-16(10-23)20(27)17(8-14)11-23/h4-5,12,14,16-18,20,27H,2-3,6-11,13H2,1H3,(H,25,29)/t14?,16?,17?,18-,20?,23?/m0/s1.
What are the key properties of methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate?
methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3S)-3-[(4-hydroxyadamantane-1-carbonyl)amino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 58656228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).