methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate

C28H31N5O2 — CID 177301314

IUPACmethyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(C)c3cc4c(-c5ccc(N)nc5)ccnc4n3C)CC2)cc1
InChIInChI=1S/C28H31N5O2/c1-18(33-14-11-20(12-15-33)19-4-6-21(7-5-19)28(34)35-3)25-16-24-23(10-13-30-27(24)32(25)2)22-8-9-26(29)31-17-22/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H2,29,31)
InChIKeyMVYPMJIAYXOCLP-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.94
Rot. Bonds5

About methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate

methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate (PubChem CID 177301314) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate
PubChem CID177301314
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Namemethyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(C)c3cc4c(-c5ccc(N)nc5)ccnc4n3C)CC2)cc1
InChIInChI=1S/C28H31N5O2/c1-18(33-14-11-20(12-15-33)19-4-6-21(7-5-19)28(34)35-3)25-16-24-23(10-13-30-27(24)32(25)2)22-8-9-26(29)31-17-22/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H2,29,31)
InChIKeyMVYPMJIAYXOCLP-UHFFFAOYSA-N
XLogP4.94
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate (CID 177301314) is methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(C)c3cc4c(-c5ccc(N)nc5)ccnc4n3C)CC2)cc1.
What is the InChIKey of methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate?
The InChIKey is MVYPMJIAYXOCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-18(33-14-11-20(12-15-33)19-4-6-21(7-5-19)28(34)35-3)25-16-24-23(10-13-30-27(24)32(25)2)22-8-9-26(29)31-17-22/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H2,29,31).
What are the key properties of methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate?
methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate has a molecular weight of 469.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 177301314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).