8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid

C29H35N3O6 — CID 69109989

IUPAC8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(CC=Cc3ccccc3)c(C(=O)O)cn2c1C
InChIInChI=1S/C29H35N3O6/c1-18-19(2)31-17-22(25(33)34)21(16-12-15-20-13-10-9-11-14-20)23(24(31)30-18)32(26(35)37-28(3,4)5)27(36)38-29(6,7)8/h9-15,17H,16H2,1-8H3,(H,33,34)
InChIKeyXRGNDAIYXKZVOD-UHFFFAOYSA-N
MW521.61 g/mol
LogP6.58
Rot. Bonds5

About 8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid

8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid (PubChem CID 69109989) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid
PubChem CID69109989
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid
SMILESCc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(CC=Cc3ccccc3)c(C(=O)O)cn2c1C
InChIInChI=1S/C29H35N3O6/c1-18-19(2)31-17-22(25(33)34)21(16-12-15-20-13-10-9-11-14-20)23(24(31)30-18)32(26(35)37-28(3,4)5)27(36)38-29(6,7)8/h9-15,17H,16H2,1-8H3,(H,33,34)
InChIKeyXRGNDAIYXKZVOD-UHFFFAOYSA-N
XLogP6.58
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[8-amino-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 69110300
ethyl 5,7-dimethyl-6-(3-phenylprop-2-enyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1480603
1-(3-phenylprop-2-enyl)naphthalene-2-carboxylic acid
CID 162681591
8-hydroxy-N,N,2-trimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxamide
CID 69434630
tert-butyl N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]carbamate
CID 112984580
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
CID 151804116
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
CID 51211032
4-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-phenylprop-2-enyl]amino]butanoic acid
CID 138963735
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
5,7-dimethyl-6-(3-phenylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 1477915

Frequently Asked Questions

What is the IUPAC name of 8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid?
The IUPAC name of 8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid (CID 69109989) is 8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid?
The canonical SMILES for 8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid is Cc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(CC=Cc3ccccc3)c(C(=O)O)cn2c1C.
What is the InChIKey of 8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid?
The InChIKey is XRGNDAIYXKZVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-18-19(2)31-17-22(25(33)34)21(16-12-15-20-13-10-9-11-14-20)23(24(31)30-18)32(26(35)37-28(3,4)5)27(36)38-29(6,7)8/h9-15,17H,16H2,1-8H3,(H,33,34).
What are the key properties of 8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid?
8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid has a molecular weight of 521.61 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dimethyl-7-(3-phenylprop-2-enyl)imidazo[1,2-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 69109989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).