methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C22H28N6O2 — CID 171362706

IUPACmethyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2nccc(NCc3ccc(NCC4CCN(C)CC4)nc3)c12
InChIInChI=1S/C22H28N6O2/c1-28-9-6-15(7-10-28)11-25-19-4-3-16(13-26-19)12-24-18-5-8-23-21-20(18)17(14-27-21)22(29)30-2/h3-5,8,13-15H,6-7,9-12H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyRYNBOZPKKSEGCY-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.11
Rot. Bonds7

About methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 171362706) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID171362706
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Namemethyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c2nccc(NCc3ccc(NCC4CCN(C)CC4)nc3)c12
InChIInChI=1S/C22H28N6O2/c1-28-9-6-15(7-10-28)11-25-19-4-3-16(13-26-19)12-24-18-5-8-23-21-20(18)17(14-27-21)22(29)30-2/h3-5,8,13-15H,6-7,9-12H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyRYNBOZPKKSEGCY-UHFFFAOYSA-N
XLogP3.11
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 171362706) is methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is COC(=O)c1c[nH]c2nccc(NCc3ccc(NCC4CCN(C)CC4)nc3)c12.
What is the InChIKey of methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is RYNBOZPKKSEGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-28-9-6-15(7-10-28)11-25-19-4-3-16(13-26-19)12-24-18-5-8-23-21-20(18)17(14-27-21)22(29)30-2/h3-5,8,13-15H,6-7,9-12H2,1-2H3,(H,25,26)(H2,23,24,27).
What are the key properties of methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 408.51 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 171362706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).