tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C39H46N7O6P — CID 91431303

IUPACtert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(OP(OC(C)(C)C)OC(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21
InChIInChI=1S/C39H46N7O6P/c1-37(2,3)49-36(48)46-19-16-27-29(22-41-23-31(27)46)28-20-24(10-11-25(28)21-40)33(47)35-42-30-12-13-32(43-34(30)44-35)45-17-14-26(15-18-45)50-53(51-38(4,5)6)52-39(7,8)9/h10-13,16,19-20,22-23,26H,14-15,17-18H2,1-9H3,(H,42,43,44)
InChIKeyVENREPATKOXPDN-UHFFFAOYSA-N
MW739.81 g/mol
LogP8.70
Rot. Bonds8

About tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 91431303) has the molecular formula C39H46N7O6P and a molecular weight of 739.81 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID91431303
Molecular FormulaC39H46N7O6P
Molecular Weight739.81 g/mol
Exact Mass739.32
IUPAC Nametert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(OP(OC(C)(C)C)OC(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21
InChIInChI=1S/C39H46N7O6P/c1-37(2,3)49-36(48)46-19-16-27-29(22-41-23-31(27)46)28-20-24(10-11-25(28)21-40)33(47)35-42-30-12-13-32(43-34(30)44-35)45-17-14-26(15-18-45)50-53(51-38(4,5)6)52-39(7,8)9/h10-13,16,19-20,22-23,26H,14-15,17-18H2,1-9H3,(H,42,43,44)
InChIKeyVENREPATKOXPDN-UHFFFAOYSA-N
XLogP8.70
TPSA157.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.81
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 91431303) is tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(OP(OC(C)(C)C)OC(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21.
What is the InChIKey of tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is VENREPATKOXPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N7O6P/c1-37(2,3)49-36(48)46-19-16-27-29(22-41-23-31(27)46)28-20-24(10-11-25(28)21-40)33(47)35-42-30-12-13-32(43-34(30)44-35)45-17-14-26(15-18-45)50-53(51-38(4,5)6)52-39(7,8)9/h10-13,16,19-20,22-23,26H,14-15,17-18H2,1-9H3,(H,42,43,44).
What are the key properties of tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 739.81 g/mol, XLogP of 8.70, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[5-[4-[bis[(2-methylpropan-2-yl)oxy]phosphanyloxy]piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 91431303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).