4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C30H34N5O2+ — CID 178112930

IUPAC4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
SMILESC[N+]1(CC2CCN(c3ccc(C(N)=O)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCc2ccccc2C1
InChIInChI=1S/C30H33N5O2/c1-35(15-11-22-4-2-3-5-24(22)20-35)19-21-9-13-34(14-10-21)25-6-7-27(29(31)36)28(17-25)37-26-16-23-8-12-32-30(23)33-18-26/h2-8,12,16-18,21H,9-11,13-15,19-20H2,1H3,(H2-,31,32,33,36)/p+1
InChIKeyKKQYEQRZGRCRHG-UHFFFAOYSA-O
MW496.64 g/mol
LogP4.87
Rot. Bonds6

About 4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 178112930) has the molecular formula C30H34N5O2+ and a molecular weight of 496.64 g/mol. Its IUPAC name is 4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

Compound Name4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
PubChem CID178112930
Molecular FormulaC30H34N5O2+
Molecular Weight496.64 g/mol
Exact Mass496.27
IUPAC Name4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
SMILESC[N+]1(CC2CCN(c3ccc(C(N)=O)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCc2ccccc2C1
InChIInChI=1S/C30H33N5O2/c1-35(15-11-22-4-2-3-5-24(22)20-35)19-21-9-13-34(14-10-21)25-6-7-27(29(31)36)28(17-25)37-26-16-23-8-12-32-30(23)33-18-26/h2-8,12,16-18,21H,9-11,13-15,19-20H2,1H3,(H2-,31,32,33,36)/p+1
InChIKeyKKQYEQRZGRCRHG-UHFFFAOYSA-O
XLogP4.87
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide with MolForge

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Related Compounds

4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 165136398
4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134446807
2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide
CID 172760593
4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134173284
4-[4-[[4,4-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175274810
4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175096086
4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 155473120
methyl 5-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxylate
CID 175125687
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 165136388
N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 170584631
tert-butyl 4-[1-[(1-phenylpyrrolidin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 155600400
4-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 170400599

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The IUPAC name of 4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 178112930) is 4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.
What is the SMILES notation for 4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The canonical SMILES for 4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C[N+]1(CC2CCN(c3ccc(C(N)=O)c(Oc4cnc5[nH]ccc5c4)c3)CC2)CCc2ccccc2C1.
What is the InChIKey of 4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
The InChIKey is KKQYEQRZGRCRHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33N5O2/c1-35(15-11-22-4-2-3-5-24(22)20-35)19-21-9-13-34(14-10-21)25-6-7-27(29(31)36)28(17-25)37-26-16-23-8-12-32-30(23)33-18-26/h2-8,12,16-18,21H,9-11,13-15,19-20H2,1H3,(H2-,31,32,33,36)/p+1.
What are the key properties of 4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?
4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 496.64 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 178112930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).