methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate

C26H32N4O4 — CID 67517772

IUPACmethyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(ccn2-c2ccc(C)cc2)c1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H32N4O4/c1-17-8-10-19(11-9-17)30-14-12-20-22(21(24(31)33-5)15-27-23(20)30)28-18-7-6-13-29(16-18)25(32)34-26(2,3)4/h8-12,14-15,18H,6-7,13,16H2,1-5H3,(H,27,28)
InChIKeyUQTJMUYOMPVDJE-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.93
Rot. Bonds4

About methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67517772) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID67517772
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Namemethyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(ccn2-c2ccc(C)cc2)c1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H32N4O4/c1-17-8-10-19(11-9-17)30-14-12-20-22(21(24(31)33-5)15-27-23(20)30)28-18-7-6-13-29(16-18)25(32)34-26(2,3)4/h8-12,14-15,18H,6-7,13,16H2,1-5H3,(H,27,28)
InChIKeyUQTJMUYOMPVDJE-UHFFFAOYSA-N
XLogP4.93
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67517772) is methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(ccn2-c2ccc(C)cc2)c1NC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is UQTJMUYOMPVDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-17-8-10-19(11-9-17)30-14-12-20-22(21(24(31)33-5)15-27-23(20)30)28-18-7-6-13-29(16-18)25(32)34-26(2,3)4/h8-12,14-15,18H,6-7,13,16H2,1-5H3,(H,27,28).
What are the key properties of methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67517772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).