propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate

C24H36N4O4 — CID 123142759

IUPACpropan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCCCC(=O)c1cnc2c(c1)N(C(=O)CN1CCN(C(=O)OC(C)C)C(C)C1)CC2(C)C
InChIInChI=1S/C24H36N4O4/c1-7-8-20(29)18-11-19-22(25-12-18)24(5,6)15-28(19)21(30)14-26-9-10-27(17(4)13-26)23(31)32-16(2)3/h11-12,16-17H,7-10,13-15H2,1-6H3
InChIKeyDVWGDYUIOQJFNE-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.24
Rot. Bonds6

About propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate

propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 123142759) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
PubChem CID123142759
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Namepropan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate
SMILESCCCC(=O)c1cnc2c(c1)N(C(=O)CN1CCN(C(=O)OC(C)C)C(C)C1)CC2(C)C
InChIInChI=1S/C24H36N4O4/c1-7-8-20(29)18-11-19-22(25-12-18)24(5,6)15-28(19)21(30)14-26-9-10-27(17(4)13-26)23(31)32-16(2)3/h11-12,16-17H,7-10,13-15H2,1-6H3
InChIKeyDVWGDYUIOQJFNE-UHFFFAOYSA-N
XLogP3.24
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate (CID 123142759) is propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate is CCCC(=O)c1cnc2c(c1)N(C(=O)CN1CCN(C(=O)OC(C)C)C(C)C1)CC2(C)C.
What is the InChIKey of propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is DVWGDYUIOQJFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-7-8-20(29)18-11-19-22(25-12-18)24(5,6)15-28(19)21(30)14-26-9-10-27(17(4)13-26)23(31)32-16(2)3/h11-12,16-17H,7-10,13-15H2,1-6H3.
What are the key properties of propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate?
propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 123142759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).