N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide

C23H28N4O4 — CID 90770801

IUPACN-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide
SMILES[H]/N=C1/c2nc(C)ccc2CN1CC(=O)c1cc(CCOC)c(O)c(CNC(=O)CC)c1
InChIInChI=1S/C23H28N4O4/c1-4-20(29)25-11-18-10-17(9-15(22(18)30)7-8-31-3)19(28)13-27-12-16-6-5-14(2)26-21(16)23(27)24/h5-6,9-10,24,30H,4,7-8,11-13H2,1-3H3,(H,25,29)/b24-23-
InChIKeyWBNZMWHVLDOFAI-VHXPQNKSSA-N
MW424.50 g/mol
LogP2.33
Rot. Bonds9

About N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide

N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide (PubChem CID 90770801) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide
PubChem CID90770801
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide
SMILES[H]/N=C1/c2nc(C)ccc2CN1CC(=O)c1cc(CCOC)c(O)c(CNC(=O)CC)c1
InChIInChI=1S/C23H28N4O4/c1-4-20(29)25-11-18-10-17(9-15(22(18)30)7-8-31-3)19(28)13-27-12-16-6-5-14(2)26-21(16)23(27)24/h5-6,9-10,24,30H,4,7-8,11-13H2,1-3H3,(H,25,29)/b24-23-
InChIKeyWBNZMWHVLDOFAI-VHXPQNKSSA-N
XLogP2.33
TPSA115.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-2,4-dimethyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]propanamide
CID 91223099
2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide
CID 87841959
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 87284604
3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid
CID 67138305
6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
CID 87283900
4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid
CID 67139056
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide
CID 87283675
3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid
CID 67138944
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride
CID 87283919
2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone
CID 67139565
[2-butyl-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenyl] methanesulfonate;hydrobromide
CID 23107026
3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide
CID 67137168

Frequently Asked Questions

What is the IUPAC name of N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide?
The IUPAC name of N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide (CID 90770801) is N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide is [H]/N=C1/c2nc(C)ccc2CN1CC(=O)c1cc(CCOC)c(O)c(CNC(=O)CC)c1.
What is the InChIKey of N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide?
The InChIKey is WBNZMWHVLDOFAI-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-4-20(29)25-11-18-10-17(9-15(22(18)30)7-8-31-3)19(28)13-27-12-16-6-5-14(2)26-21(16)23(27)24/h5-6,9-10,24,30H,4,7-8,11-13H2,1-3H3,(H,25,29)/b24-23-.
What are the key properties of N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide?
N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide has a molecular weight of 424.50 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-(2-methoxyethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 90770801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).