tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H28N4O4 — CID 118148433

IUPACtert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc3ccn(Cc4ccc(C(=O)NO)cc4)c3c2)CC1
InChIInChI=1S/C25H28N4O4/c1-25(2,3)33-24(31)28-11-8-18(9-12-28)20-14-22-21(26-15-20)10-13-29(22)16-17-4-6-19(7-5-17)23(30)27-32/h4-8,10,13-15,32H,9,11-12,16H2,1-3H3,(H,27,30)
InChIKeyNHSNTZZCEFDKHT-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118148433) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118148433
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Nametert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc3ccn(Cc4ccc(C(=O)NO)cc4)c3c2)CC1
InChIInChI=1S/C25H28N4O4/c1-25(2,3)33-24(31)28-11-8-18(9-12-28)20-14-22-21(26-15-20)10-13-29(22)16-17-4-6-19(7-5-17)23(30)27-32/h4-8,10,13-15,32H,9,11-12,16H2,1-3H3,(H,27,30)
InChIKeyNHSNTZZCEFDKHT-UHFFFAOYSA-N
XLogP4.23
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(methylcarbamoyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 149339424
tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 122584777
tert-butyl 4-[6-[hydroxy(methyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123296836
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate
CID 67125893
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-[1-[(4-methoxycarbonyl-7-methylcyclohepta-1,3-dien-1-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163692756
tert-butyl 4-[1-[(4-chloro-2-fluorophenyl)methyl]indol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155090480
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118148433) is tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cnc3ccn(Cc4ccc(C(=O)NO)cc4)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NHSNTZZCEFDKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-25(2,3)33-24(31)28-11-8-18(9-12-28)20-14-22-21(26-15-20)10-13-29(22)16-17-4-6-19(7-5-17)23(30)27-32/h4-8,10,13-15,32H,9,11-12,16H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118148433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).