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

C27H36N4O4 — CID 91223099

IUPACN-[[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
SMILES[H]/N=C1/c2nc(C)c(OCC)c(C)c2CN1CC(=O)c1cc(CNC(=O)CC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N4O4/c1-8-22(33)29-12-18-10-17(11-20(24(18)34)27(5,6)7)21(32)14-31-13-19-15(3)25(35-9-2)16(4)30-23(19)26(31)28/h10-11,28,34H,8-9,12-14H2,1-7H3,(H,29,33)/b28-26-
InChIKeyUHZYEMYEJITXDC-SGEDCAFJSA-N
MW480.61 g/mol
LogP4.15
Rot. Bonds8

About 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

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 (PubChem CID 91223099) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID91223099
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC NameN-[[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
SMILES[H]/N=C1/c2nc(C)c(OCC)c(C)c2CN1CC(=O)c1cc(CNC(=O)CC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N4O4/c1-8-22(33)29-12-18-10-17(11-20(24(18)34)27(5,6)7)21(32)14-31-13-19-15(3)25(35-9-2)16(4)30-23(19)26(31)28/h10-11,28,34H,8-9,12-14H2,1-7H3,(H,29,33)/b28-26-
InChIKeyUHZYEMYEJITXDC-SGEDCAFJSA-N
XLogP4.15
TPSA115.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.15
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-4-methyl-2-propyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methyl]-N-methylacetamide
CID 87843959
2-[[3-tert-butyl-5-[2-(3-ethoxy-7-imino-2,4-dimethyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide
CID 69458902
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide
CID 87283675
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
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
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-1H-isoindol-5-yl]carbamic acid;hydrochloride
CID 87843235
1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride
CID 87283831
2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 87284452
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(ethylamino)-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 87284604
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
CID 22930041
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
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 87843901

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C1/c2nc(C)c(OCC)c(C)c2CN1CC(=O)c1cc(CNC(=O)CC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is UHZYEMYEJITXDC-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-8-22(33)29-12-18-10-17(11-20(24(18)34)27(5,6)7)21(32)14-31-13-19-15(3)25(35-9-2)16(4)30-23(19)26(31)28/h10-11,28,34H,8-9,12-14H2,1-7H3,(H,29,33)/b28-26-.
What are the key properties of 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?
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 has a molecular weight of 480.61 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91223099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).