methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate

C21H31N7O2 — CID 58865396

IUPACmethyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(N2C[C@H](N)C[C@H](N)C2)nc2ccccc2c1N1C[C@H](N)C[C@H](N)C1
InChIInChI=1S/C21H31N7O2/c1-30-21(29)18-19(27-8-12(22)6-13(23)9-27)16-4-2-3-5-17(16)26-20(18)28-10-14(24)7-15(25)11-28/h2-5,12-15H,6-11,22-25H2,1H3/t12-,13+,14-,15+
InChIKeyZFBGJTWBZHIUEZ-NMWPEEMBSA-N
MW413.53 g/mol
LogP-0.25
Rot. Bonds3

About methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate

methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate (PubChem CID 58865396) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate
PubChem CID58865396
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Namemethyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(N2C[C@H](N)C[C@H](N)C2)nc2ccccc2c1N1C[C@H](N)C[C@H](N)C1
InChIInChI=1S/C21H31N7O2/c1-30-21(29)18-19(27-8-12(22)6-13(23)9-27)16-4-2-3-5-17(16)26-20(18)28-10-14(24)7-15(25)11-28/h2-5,12-15H,6-11,22-25H2,1H3/t12-,13+,14-,15+
InChIKeyZFBGJTWBZHIUEZ-NMWPEEMBSA-N
XLogP-0.25
TPSA149.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate?
The IUPAC name of methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate (CID 58865396) is methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate is COC(=O)c1c(N2C[C@H](N)C[C@H](N)C2)nc2ccccc2c1N1C[C@H](N)C[C@H](N)C1.
What is the InChIKey of methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate?
The InChIKey is ZFBGJTWBZHIUEZ-NMWPEEMBSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-30-21(29)18-19(27-8-12(22)6-13(23)9-27)16-4-2-3-5-17(16)26-20(18)28-10-14(24)7-15(25)11-28/h2-5,12-15H,6-11,22-25H2,1H3/t12-,13+,14-,15+.
What are the key properties of methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate?
methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate has a molecular weight of 413.53 g/mol, XLogP of -0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 58865396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).