5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide

C30H39BrN4O5 — CID 69459823

IUPAC5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OC(C)C)c(OCCCCC(=O)O)c(N2CCCC2)c1
InChIInChI=1S/C30H38N4O5.BrH/c1-19(2)39-26-16-22(15-24(33-12-4-5-13-33)29(26)38-14-6-3-7-27(36)37)25(35)18-34-17-21-10-11-23(20-8-9-20)32-28(21)30(34)31;/h10-11,15-16,19-20,31H,3-9,12-14,17-18H2,1-2H3,(H,36,37);1H/b31-30-;
InChIKeyLFGUJROQOQFVTA-DSPABWSOSA-N
MW615.57 g/mol
LogP5.58
Rot. Bonds13

About 5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide

5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide (PubChem CID 69459823) has the molecular formula C30H39BrN4O5 and a molecular weight of 615.57 g/mol. Its IUPAC name is 5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide.

Molecular Properties

Compound Name5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide
PubChem CID69459823
Molecular FormulaC30H39BrN4O5
Molecular Weight615.57 g/mol
Exact Mass614.21
IUPAC Name5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OC(C)C)c(OCCCCC(=O)O)c(N2CCCC2)c1
InChIInChI=1S/C30H38N4O5.BrH/c1-19(2)39-26-16-22(15-24(33-12-4-5-13-33)29(26)38-14-6-3-7-27(36)37)25(35)18-34-17-21-10-11-23(20-8-9-20)32-28(21)30(34)31;/h10-11,15-16,19-20,31H,3-9,12-14,17-18H2,1-2H3,(H,36,37);1H/b31-30-;
InChIKeyLFGUJROQOQFVTA-DSPABWSOSA-N
XLogP5.58
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.57
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?
The IUPAC name of 5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide (CID 69459823) is 5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide.
What is the SMILES notation for 5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?
The canonical SMILES for 5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OC(C)C)c(OCCCCC(=O)O)c(N2CCCC2)c1.
What is the InChIKey of 5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?
The InChIKey is LFGUJROQOQFVTA-DSPABWSOSA-N. The full InChI is InChI=1S/C30H38N4O5.BrH/c1-19(2)39-26-16-22(15-24(33-12-4-5-13-33)29(26)38-14-6-3-7-27(36)37)25(35)18-34-17-21-10-11-23(20-8-9-20)32-28(21)30(34)31;/h10-11,15-16,19-20,31H,3-9,12-14,17-18H2,1-2H3,(H,36,37);1H/b31-30-;.
What are the key properties of 5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide?
5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide has a molecular weight of 615.57 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-propan-2-yloxy-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide is sourced from PubChem (CID 69459823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).