3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

C27H33FN6O4 — CID 146450320

IUPAC3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)c3nc(CN(C)C)no3)n3c2CCCC3)ccc1F
InChIInChI=1S/C27H33FN6O4/c1-15-13-17(10-11-18(15)28)29-24(36)21-16(2)22(34-12-8-7-9-19(21)34)23(35)25(37)31-27(3,4)26-30-20(32-38-26)14-33(5)6/h10-11,13H,7-9,12,14H2,1-6H3,(H,29,36)(H,31,37)
InChIKeyQZATYDATKGDNAJ-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.51
Rot. Bonds8

About 3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146450320) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is 3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146450320
Molecular FormulaC27H33FN6O4
Molecular Weight524.60 g/mol
Exact Mass524.25
IUPAC Name3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)c3nc(CN(C)C)no3)n3c2CCCC3)ccc1F
InChIInChI=1S/C27H33FN6O4/c1-15-13-17(10-11-18(15)28)29-24(36)21-16(2)22(34-12-8-7-9-19(21)34)23(35)25(37)31-27(3,4)26-30-20(32-38-26)14-33(5)6/h10-11,13H,7-9,12,14H2,1-6H3,(H,29,36)(H,31,37)
InChIKeyQZATYDATKGDNAJ-UHFFFAOYSA-N
XLogP3.51
TPSA122.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146450320) is 3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)(C)c3nc(CN(C)C)no3)n3c2CCCC3)ccc1F.
What is the InChIKey of 3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is QZATYDATKGDNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-15-13-17(10-11-18(15)28)29-24(36)21-16(2)22(34-12-8-7-9-19(21)34)23(35)25(37)31-27(3,4)26-30-20(32-38-26)14-33(5)6/h10-11,13H,7-9,12,14H2,1-6H3,(H,29,36)(H,31,37).
What are the key properties of 3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ylamino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146450320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).