4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

C31H38N6O2 — CID 177354076

IUPAC4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCOCCNc1ccc(-c2ccnc3c2cc(CN2CCC(c4ccc(C(=O)N(C)C)cc4)CC2)n3C)cn1
InChIInChI=1S/C31H38N6O2/c1-35(2)31(38)24-7-5-22(6-8-24)23-12-16-37(17-13-23)21-26-19-28-27(11-14-33-30(28)36(26)3)25-9-10-29(34-20-25)32-15-18-39-4/h5-11,14,19-20,23H,12-13,15-18,21H2,1-4H3,(H,32,34)
InChIKeyWYOKPGPMEWDWEA-UHFFFAOYSA-N
MW526.69 g/mol
LogP4.78
Rot. Bonds9

About 4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177354076) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
PubChem CID177354076
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC Name4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCOCCNc1ccc(-c2ccnc3c2cc(CN2CCC(c4ccc(C(=O)N(C)C)cc4)CC2)n3C)cn1
InChIInChI=1S/C31H38N6O2/c1-35(2)31(38)24-7-5-22(6-8-24)23-12-16-37(17-13-23)21-26-19-28-27(11-14-33-30(28)36(26)3)25-9-10-29(34-20-25)32-15-18-39-4/h5-11,14,19-20,23H,12-13,15-18,21H2,1-4H3,(H,32,34)
InChIKeyWYOKPGPMEWDWEA-UHFFFAOYSA-N
XLogP4.78
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177354076) is 4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is COCCNc1ccc(-c2ccnc3c2cc(CN2CCC(c4ccc(C(=O)N(C)C)cc4)CC2)n3C)cn1.
What is the InChIKey of 4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is WYOKPGPMEWDWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-35(2)31(38)24-7-5-22(6-8-24)23-12-16-37(17-13-23)21-26-19-28-27(11-14-33-30(28)36(26)3)25-9-10-29(34-20-25)32-15-18-39-4/h5-11,14,19-20,23H,12-13,15-18,21H2,1-4H3,(H,32,34).
What are the key properties of 4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 526.69 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[6-(2-methoxyethylamino)-3-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177354076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).