butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H41N5O6 — CID 71240730

IUPACbutyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1C2CCC1CC(c1cn3ccnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1)C2
InChIInChI=1S/C28H41N5O6/c1-8-9-14-37-24(34)32-19-10-11-20(32)16-18(15-19)21-17-31-13-12-29-22(31)23(30-21)33(25(35)38-27(2,3)4)26(36)39-28(5,6)7/h12-13,17-20H,8-11,14-16H2,1-7H3
InChIKeyGKVLETVBTBXFCE-UHFFFAOYSA-N
MW543.67 g/mol
LogP6.05
Rot. Bonds5

About butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71240730) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebutyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71240730
Molecular FormulaC28H41N5O6
Molecular Weight543.67 g/mol
Exact Mass543.31
IUPAC Namebutyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCOC(=O)N1C2CCC1CC(c1cn3ccnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1)C2
InChIInChI=1S/C28H41N5O6/c1-8-9-14-37-24(34)32-19-10-11-20(32)16-18(15-19)21-17-31-13-12-29-22(31)23(30-21)33(25(35)38-27(2,3)4)26(36)39-28(5,6)7/h12-13,17-20H,8-11,14-16H2,1-7H3
InChIKeyGKVLETVBTBXFCE-UHFFFAOYSA-N
XLogP6.05
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71240730) is butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCOC(=O)N1C2CCC1CC(c1cn3ccnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1)C2.
What is the InChIKey of butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GKVLETVBTBXFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-8-9-14-37-24(34)32-19-10-11-20(32)16-18(15-19)21-17-31-13-12-29-22(31)23(30-21)33(25(35)38-27(2,3)4)26(36)39-28(5,6)7/h12-13,17-20H,8-11,14-16H2,1-7H3.
What are the key properties of butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-a]pyrazin-6-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71240730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).