Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen

C₃₃H₄₆N₆O₃ — CID 143706940

About Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen

Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen (PubChem CID 143706940) has the molecular formula C₃₃H₄₆N₆O₃ and a molecular weight of 574.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen
• PubChem CID: 143706940
• Molecular Formula: C₃₃H₄₆N₆O₃
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.36
• IUPAC Name: tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen
• SMILES: CC.CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)ccn23)c1.[H][H].[H][H]
• InChI: InChI=1S/C31H36N6O3.C2H6.2H2/c1-5-32-29(38)34-25-8-6-7-24(19-25)27-21-33-28-20-23(13-14-37(27)28)22-9-11-26(12-10-22)35-15-17-36(18-16-35)30(39)40-31(2,3)4;1-2;;/h6-14,19-21H,5,15-18H2,1-4H3,(H2,32,34,38);1-2H3;2*1H
• InChIKey: WFXAPQIEHBRXTC-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen?

The IUPAC name of Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen (CID 143706940) is tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen.

What is the SMILES notation for Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen?

The canonical SMILES for Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen is CC.CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)ccn23)c1.[H][H].[H][H].

What is the InChIKey of Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen?

The InChIKey is WFXAPQIEHBRXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3.C2H6.2H2/c1-5-32-29(38)34-25-8-6-7-24(19-25)27-21-33-28-20-23(13-14-37(27)28)22-9-11-26(12-10-22)35-15-17-36(18-16-35)30(39)40-31(2,3)4;1-2;;/h6-14,19-21H,5,15-18H2,1-4H3,(H2,32,34,38);1-2H3;2*1H.

What are the key properties of Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen?

Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen has a molecular weight of 574.77 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen is sourced from PubChem (CID 143706940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143706940 — identifiers, structure, computed properties (public domain)

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