methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate

C28H32N4O4 — CID 155531454

IUPACmethyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCCCOc1ccn2c(C(C)=O)cc(-c3nc4ccc(C(=O)OC)cn4c3NC3CCCCC3)c2c1
InChIInChI=1S/C28H32N4O4/c1-4-14-36-21-12-13-31-23(18(2)33)16-22(24(31)15-21)26-27(29-20-8-6-5-7-9-20)32-17-19(28(34)35-3)10-11-25(32)30-26/h10-13,15-17,20,29H,4-9,14H2,1-3H3
InChIKeyUFZPTMQVOBMVLG-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.78
Rot. Bonds8

About methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate

methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 155531454) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate
PubChem CID155531454
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Namemethyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate
SMILESCCCOc1ccn2c(C(C)=O)cc(-c3nc4ccc(C(=O)OC)cn4c3NC3CCCCC3)c2c1
InChIInChI=1S/C28H32N4O4/c1-4-14-36-21-12-13-31-23(18(2)33)16-22(24(31)15-21)26-27(29-20-8-6-5-7-9-20)32-17-19(28(34)35-3)10-11-25(32)30-26/h10-13,15-17,20,29H,4-9,14H2,1-3H3
InChIKeyUFZPTMQVOBMVLG-UHFFFAOYSA-N
XLogP5.78
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate (CID 155531454) is methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate is CCCOc1ccn2c(C(C)=O)cc(-c3nc4ccc(C(=O)OC)cn4c3NC3CCCCC3)c2c1.
What is the InChIKey of methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is UFZPTMQVOBMVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-4-14-36-21-12-13-31-23(18(2)33)16-22(24(31)15-21)26-27(29-20-8-6-5-7-9-20)32-17-19(28(34)35-3)10-11-25(32)30-26/h10-13,15-17,20,29H,4-9,14H2,1-3H3.
What are the key properties of methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate?
methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetyl-7-propoxyindolizin-1-yl)-3-(cyclohexylamino)imidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 155531454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).