methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate

C23H28N6O3 — CID 122189165

IUPACmethyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ccnc4[nH]ncc34)CC2)c1
InChIInChI=1S/C23H28N6O3/c1-28(2)15-23(22(31)26-17-6-4-5-16(13-17)21(30)32-3)8-11-29(12-9-23)19-7-10-24-20-18(19)14-25-27-20/h4-7,10,13-14H,8-9,11-12,15H2,1-3H3,(H,26,31)(H,24,25,27)
InChIKeyUMQNZSBIZJEBSD-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.53
Rot. Bonds6

About methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 122189165) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID122189165
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Namemethyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ccnc4[nH]ncc34)CC2)c1
InChIInChI=1S/C23H28N6O3/c1-28(2)15-23(22(31)26-17-6-4-5-16(13-17)21(30)32-3)8-11-29(12-9-23)19-7-10-24-20-18(19)14-25-27-20/h4-7,10,13-14H,8-9,11-12,15H2,1-3H3,(H,26,31)(H,24,25,27)
InChIKeyUMQNZSBIZJEBSD-UHFFFAOYSA-N
XLogP2.53
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 122189165) is methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ccnc4[nH]ncc34)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is UMQNZSBIZJEBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-28(2)15-23(22(31)26-17-6-4-5-16(13-17)21(30)32-3)8-11-29(12-9-23)19-7-10-24-20-18(19)14-25-27-20/h4-7,10,13-14H,8-9,11-12,15H2,1-3H3,(H,26,31)(H,24,25,27).
What are the key properties of methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 436.52 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[3,4-b]pyridin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 122189165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).