methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate

C24H26N4O3 — CID 1373249

IUPACmethyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cc(C)ccc2nc1N1CCCCC1
InChIInChI=1S/C24H26N4O3/c1-14-7-8-19-16(11-14)12-17(23(27-19)28-9-5-4-6-10-28)21-18(13-25)22(26)31-15(2)20(21)24(29)30-3/h7-8,11-12,21H,4-6,9-10,26H2,1-3H3/t21-/m0/s1
InChIKeyKIPZUWUTELGBSU-NRFANRHFSA-N
MW418.50 g/mol
LogP3.79
Rot. Bonds3

About methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate

methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate (PubChem CID 1373249) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate
PubChem CID1373249
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namemethyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cc(C)ccc2nc1N1CCCCC1
InChIInChI=1S/C24H26N4O3/c1-14-7-8-19-16(11-14)12-17(23(27-19)28-9-5-4-6-10-28)21-18(13-25)22(26)31-15(2)20(21)24(29)30-3/h7-8,11-12,21H,4-6,9-10,26H2,1-3H3/t21-/m0/s1
InChIKeyKIPZUWUTELGBSU-NRFANRHFSA-N
XLogP3.79
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate (CID 1373249) is methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cc(C)ccc2nc1N1CCCCC1.
What is the InChIKey of methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate?
The InChIKey is KIPZUWUTELGBSU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-14-7-8-19-16(11-14)12-17(23(27-19)28-9-5-4-6-10-28)21-18(13-25)22(26)31-15(2)20(21)24(29)30-3/h7-8,11-12,21H,4-6,9-10,26H2,1-3H3/t21-/m0/s1.
What are the key properties of methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate?
methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate has a molecular weight of 418.50 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-amino-5-cyano-2-methyl-4-(6-methyl-2-piperidin-1-ylquinolin-3-yl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 1373249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).