tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate

C28H34N4O6 — CID 70973260

IUPACtert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCOc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)[nH]c2cc(C)n(CC(=O)c3ccccc3)c(=O)c12
InChIInChI=1S/C28H34N4O6/c1-17-15-20-22(26(35)32(17)16-21(33)18-9-7-6-8-10-18)24(37-5)23(30-20)25(34)29-19-11-13-31(14-12-19)27(36)38-28(2,3)4/h6-10,15,19,30H,11-14,16H2,1-5H3,(H,29,34)
InChIKeyOZNQOFCHMVRYIC-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.66
Rot. Bonds6

About tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 70973260) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate
PubChem CID70973260
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Nametert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCOc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)[nH]c2cc(C)n(CC(=O)c3ccccc3)c(=O)c12
InChIInChI=1S/C28H34N4O6/c1-17-15-20-22(26(35)32(17)16-21(33)18-9-7-6-8-10-18)24(37-5)23(30-20)25(34)29-19-11-13-31(14-12-19)27(36)38-28(2,3)4/h6-10,15,19,30H,11-14,16H2,1-5H3,(H,29,34)
InChIKeyOZNQOFCHMVRYIC-UHFFFAOYSA-N
XLogP3.66
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate (CID 70973260) is tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate is COc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)[nH]c2cc(C)n(CC(=O)c3ccccc3)c(=O)c12.
What is the InChIKey of tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is OZNQOFCHMVRYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-17-15-20-22(26(35)32(17)16-21(33)18-9-7-6-8-10-18)24(37-5)23(30-20)25(34)29-19-11-13-31(14-12-19)27(36)38-28(2,3)4/h6-10,15,19,30H,11-14,16H2,1-5H3,(H,29,34).
What are the key properties of tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-methoxy-6-methyl-4-oxo-5-phenacyl-1H-pyrrolo[3,2-c]pyridine-2-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 70973260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).