2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid

C30H39N5O6 — CID 67138345

IUPAC2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid
SMILES[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)Cc1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H39N5O6/c1-6-40-23-14-19-15-35(28(31)25(19)33-26(23)29(39)32-5)16-20(36)11-18-12-21(30(2,3)4)27(41-17-24(37)38)22(13-18)34-9-7-8-10-34/h12-14,31H,6-11,15-17H2,1-5H3,(H,32,39)(H,37,38)/b31-28-
InChIKeyQCGOCOXWNNSOTJ-PNOGMODKSA-N
MW565.67 g/mol
LogP3.15
Rot. Bonds11

About 2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid

2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid (PubChem CID 67138345) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid
PubChem CID67138345
Molecular FormulaC30H39N5O6
Molecular Weight565.67 g/mol
Exact Mass565.29
IUPAC Name2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid
SMILES[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)Cc1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C30H39N5O6/c1-6-40-23-14-19-15-35(28(31)25(19)33-26(23)29(39)32-5)16-20(36)11-18-12-21(30(2,3)4)27(41-17-24(37)38)22(13-18)34-9-7-8-10-34/h12-14,31H,6-11,15-17H2,1-5H3,(H,32,39)(H,37,38)/b31-28-
InChIKeyQCGOCOXWNNSOTJ-PNOGMODKSA-N
XLogP3.15
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid (CID 67138345) is 2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid is [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)Cc1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
The InChIKey is QCGOCOXWNNSOTJ-PNOGMODKSA-N. The full InChI is InChI=1S/C30H39N5O6/c1-6-40-23-14-19-15-35(28(31)25(19)33-26(23)29(39)32-5)16-20(36)11-18-12-21(30(2,3)4)27(41-17-24(37)38)22(13-18)34-9-7-8-10-34/h12-14,31H,6-11,15-17H2,1-5H3,(H,32,39)(H,37,38)/b31-28-.
What are the key properties of 2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid?
2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid has a molecular weight of 565.67 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-4-[3-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]-2-oxopropyl]-6-pyrrolidin-1-ylphenoxy]acetic acid is sourced from PubChem (CID 67138345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).