4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C23H31N5O — CID 167167090

IUPAC4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC=C/C=C\C(=C/C)CN1CC[C@@H](Nc2c(C(=O)NC)cnc3[nH]ccc23)C[C@@H]1C
InChIInChI=1S/C23H31N5O/c1-5-7-8-17(6-2)15-28-12-10-18(13-16(28)3)27-21-19-9-11-25-22(19)26-14-20(21)23(29)24-4/h5-9,11,14,16,18H,1,10,12-13,15H2,2-4H3,(H,24,29)(H2,25,26,27)/b8-7-,17-6+/t16-,18+/m0/s1
InChIKeyXPHZGXBUGYAOIF-ZDSIZYLYSA-N
MW393.54 g/mol
LogP3.88
Rot. Bonds7

About 4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 167167090) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID167167090
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESC=C/C=C\C(=C/C)CN1CC[C@@H](Nc2c(C(=O)NC)cnc3[nH]ccc23)C[C@@H]1C
InChIInChI=1S/C23H31N5O/c1-5-7-8-17(6-2)15-28-12-10-18(13-16(28)3)27-21-19-9-11-25-22(19)26-14-20(21)23(29)24-4/h5-9,11,14,16,18H,1,10,12-13,15H2,2-4H3,(H,24,29)(H2,25,26,27)/b8-7-,17-6+/t16-,18+/m0/s1
InChIKeyXPHZGXBUGYAOIF-ZDSIZYLYSA-N
XLogP3.88
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Related Compounds

4-[[(2S,4S)-1-[(4-methoxyphenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164818350
4-[[(2S,4S)-1-[(6-cyano-3-pyridinyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167089567
N-methyl-4-[[(2R,4R)-2-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167167182
N-methyl-4-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753460
4-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757112
4-[[(2R,4R)-1-[(3-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162668189
4-[[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757135
4-[(1-benzylpiperidin-4-yl)amino]-N-cyclopropyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753452
ethyl 4-[[(1S,3S)-3-methylcyclopentyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159438356
4-[[(1R,5S)-8-(2,2-dimethylpropanoyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792176
4-[[(3S)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138595466
4-[(3,3-difluoropiperidin-4-yl)amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 164818371

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 167167090) is 4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is C=C/C=C\C(=C/C)CN1CC[C@@H](Nc2c(C(=O)NC)cnc3[nH]ccc23)C[C@@H]1C.
What is the InChIKey of 4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is XPHZGXBUGYAOIF-ZDSIZYLYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-5-7-8-17(6-2)15-28-12-10-18(13-16(28)3)27-21-19-9-11-25-22(19)26-14-20(21)23(29)24-4/h5-9,11,14,16,18H,1,10,12-13,15H2,2-4H3,(H,24,29)(H2,25,26,27)/b8-7-,17-6+/t16-,18+/m0/s1.
What are the key properties of 4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 167167090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).