tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate

C27H34N4O3 — CID 56676377

IUPACtert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIInChI=1S/C27H34N4O3/c1-27(2,3)34-26(33)30-17-19-11-9-18(10-12-19)16-29-25(32)22-15-23(20-7-5-4-6-8-20)31-24-21(22)13-14-28-24/h4-8,13-15,18-19H,9-12,16-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyMULIXJIKIIMDSI-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.29
Rot. Bonds6

About tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56676377) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID56676377
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Nametert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIInChI=1S/C27H34N4O3/c1-27(2,3)34-26(33)30-17-19-11-9-18(10-12-19)16-29-25(32)22-15-23(20-7-5-4-6-8-20)31-24-21(22)13-14-28-24/h4-8,13-15,18-19H,9-12,16-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyMULIXJIKIIMDSI-UHFFFAOYSA-N
XLogP5.29
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate (CID 56676377) is tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccccc3)nc3[nH]ccc23)CC1.
What is the InChIKey of tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is MULIXJIKIIMDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-27(2,3)34-26(33)30-17-19-11-9-18(10-12-19)16-29-25(32)22-15-23(20-7-5-4-6-8-20)31-24-21(22)13-14-28-24/h4-8,13-15,18-19H,9-12,16-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 462.59 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56676377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).