methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate

C41H63N7O10 — CID 58865857

IUPACmethyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(N2CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C2)nc2ccccc2c1N1CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H63N7O10/c1-38(2,3)55-34(50)42-24-18-25(43-35(51)56-39(4,5)6)21-47(20-24)31-28-16-14-15-17-29(28)46-32(30(31)33(49)54-13)48-22-26(44-36(52)57-40(7,8)9)19-27(23-48)45-37(53)58-41(10,11)12/h14-17,24-27H,18-23H2,1-13H3,(H,42,50)(H,43,51)(H,44,52)(H,45,53)
InChIKeyZNKIPCAWYGJYSK-UHFFFAOYSA-N
MW813.99 g/mol
LogP6.01
Rot. Bonds7

About methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate

methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate (PubChem CID 58865857) has the molecular formula C41H63N7O10 and a molecular weight of 813.99 g/mol. Its IUPAC name is methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate
PubChem CID58865857
Molecular FormulaC41H63N7O10
Molecular Weight813.99 g/mol
Exact Mass813.46
IUPAC Namemethyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(N2CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C2)nc2ccccc2c1N1CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H63N7O10/c1-38(2,3)55-34(50)42-24-18-25(43-35(51)56-39(4,5)6)21-47(20-24)31-28-16-14-15-17-29(28)46-32(30(31)33(49)54-13)48-22-26(44-36(52)57-40(7,8)9)19-27(23-48)45-37(53)58-41(10,11)12/h14-17,24-27H,18-23H2,1-13H3,(H,42,50)(H,43,51)(H,44,52)(H,45,53)
InChIKeyZNKIPCAWYGJYSK-UHFFFAOYSA-N
XLogP6.01
TPSA198.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.99
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate?
The IUPAC name of methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate (CID 58865857) is methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate is COC(=O)c1c(N2CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C2)nc2ccccc2c1N1CC(NC(=O)OC(C)(C)C)CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate?
The InChIKey is ZNKIPCAWYGJYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N7O10/c1-38(2,3)55-34(50)42-24-18-25(43-35(51)56-39(4,5)6)21-47(20-24)31-28-16-14-15-17-29(28)46-32(30(31)33(49)54-13)48-22-26(44-36(52)57-40(7,8)9)19-27(23-48)45-37(53)58-41(10,11)12/h14-17,24-27H,18-23H2,1-13H3,(H,42,50)(H,43,51)(H,44,52)(H,45,53).
What are the key properties of methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate?
methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate has a molecular weight of 813.99 g/mol, XLogP of 6.01, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 58865857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).