tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate

C27H29N3O5 — CID 66850854

IUPACtert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4ccccc4)cc3)c1=O)CNC2
InChIInChI=1S/C27H29N3O5/c1-27(2,3)35-22(31)15-29-25(33)23-24(32)20-13-28-14-21(20)30(26(23)34)16-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,28,32H,13-16H2,1-3H3,(H,29,33)
InChIKeyPMNZJLPQLDHPCI-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.94
Rot. Bonds6

About tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate

tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate (PubChem CID 66850854) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate
PubChem CID66850854
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Nametert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4ccccc4)cc3)c1=O)CNC2
InChIInChI=1S/C27H29N3O5/c1-27(2,3)35-22(31)15-29-25(33)23-24(32)20-13-28-14-21(20)30(26(23)34)16-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,28,32H,13-16H2,1-3H3,(H,29,33)
InChIKeyPMNZJLPQLDHPCI-UHFFFAOYSA-N
XLogP2.94
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate (CID 66850854) is tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(n(Cc3ccc(-c4ccccc4)cc3)c1=O)CNC2.
What is the InChIKey of tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate?
The InChIKey is PMNZJLPQLDHPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-27(2,3)35-22(31)15-29-25(33)23-24(32)20-13-28-14-21(20)30(26(23)34)16-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,28,32H,13-16H2,1-3H3,(H,29,33).
What are the key properties of tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate?
tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate has a molecular weight of 475.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 66850854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).