tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate

C30H31N5O4 — CID 66778774

IUPACtert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5ccc(C(N)=O)cc5)c4c3)c2)CC1
InChIInChI=1S/C30H31N5O4/c1-30(2,3)39-29(38)35-13-11-34(12-14-35)28(37)22-6-4-5-21(15-22)23-16-24-25(18-33-27(24)32-17-23)19-7-9-20(10-8-19)26(31)36/h4-10,15-18H,11-14H2,1-3H3,(H2,31,36)(H,32,33)
InChIKeyTXWQPIPDZDRBOV-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 66778774) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate
PubChem CID66778774
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Nametert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5ccc(C(N)=O)cc5)c4c3)c2)CC1
InChIInChI=1S/C30H31N5O4/c1-30(2,3)39-29(38)35-13-11-34(12-14-35)28(37)22-6-4-5-21(15-22)23-16-24-25(18-33-27(24)32-17-23)19-7-9-20(10-8-19)26(31)36/h4-10,15-18H,11-14H2,1-3H3,(H2,31,36)(H,32,33)
InChIKeyTXWQPIPDZDRBOV-UHFFFAOYSA-N
XLogP4.69
TPSA121.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate (CID 66778774) is tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5ccc(C(N)=O)cc5)c4c3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is TXWQPIPDZDRBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-30(2,3)39-29(38)35-13-11-34(12-14-35)28(37)22-6-4-5-21(15-22)23-16-24-25(18-33-27(24)32-17-23)19-7-9-20(10-8-19)26(31)36/h4-10,15-18H,11-14H2,1-3H3,(H2,31,36)(H,32,33).
What are the key properties of tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-(4-carbamoylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66778774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).