tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate

C30H35N7O3 — CID 68764076

IUPACtert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]cc(NCc4cccnc4)c23)CC1
InChIInChI=1S/C30H35N7O3/c1-30(2,3)40-29(39)35-20-25(38)36-12-14-37(15-13-36)27-23(22-9-5-4-6-10-22)18-33-28-26(27)24(19-34-28)32-17-21-8-7-11-31-16-21/h4-11,16,18-19,32H,12-15,17,20H2,1-3H3,(H,33,34)(H,35,39)
InChIKeyUQDWUMIYOBPLFS-UHFFFAOYSA-N
MW541.66 g/mol
LogP4.41
Rot. Bonds7

About tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate (PubChem CID 68764076) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate
PubChem CID68764076
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Nametert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]cc(NCc4cccnc4)c23)CC1
InChIInChI=1S/C30H35N7O3/c1-30(2,3)40-29(39)35-20-25(38)36-12-14-37(15-13-36)27-23(22-9-5-4-6-10-22)18-33-28-26(27)24(19-34-28)32-17-21-8-7-11-31-16-21/h4-11,16,18-19,32H,12-15,17,20H2,1-3H3,(H,33,34)(H,35,39)
InChIKeyUQDWUMIYOBPLFS-UHFFFAOYSA-N
XLogP4.41
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid
CID 68761254
tert-butyl N-[1-[5-bromo-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67080983
tert-butyl N-[2-oxo-2-(4-pyrido[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]carbamate
CID 174664106
2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 59627018
tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916060
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl 4-[3-methoxy-1-[(4-methoxyphenyl)methyl]-5-phenylpyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
CID 68759898
tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate
CID 175194066
tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate
CID 86971786
tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532880
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
tert-butyl N-[2-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate (CID 68764076) is tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]cc(NCc4cccnc4)c23)CC1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is UQDWUMIYOBPLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-30(2,3)40-29(39)35-20-25(38)36-12-14-37(15-13-36)27-23(22-9-5-4-6-10-22)18-33-28-26(27)24(19-34-28)32-17-21-8-7-11-31-16-21/h4-11,16,18-19,32H,12-15,17,20H2,1-3H3,(H,33,34)(H,35,39).
What are the key properties of tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 541.66 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 68764076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).