tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne

C31H37N5O4 — CID 143493745

IUPACtert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne
SMILESC#CCC=C.C/C=C\Cn1c(N(C)C)nc(NC(=O)c2cccnc2Oc2ccccc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N5O4.C5H6/c1-7-8-17-31-20(24(33)35-26(2,3)4)21(29-25(31)30(5)6)28-22(32)19-15-12-16-27-23(19)34-18-13-10-9-11-14-18;1-3-5-4-2/h7-16H,17H2,1-6H3,(H,28,32);1,4H,2,5H2/b8-7-;
InChIKeyZBLQOBHDERHPPW-CFYXSCKTSA-N
MW543.67 g/mol
LogP6.12
Rot. Bonds9

About tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne

tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne (PubChem CID 143493745) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne
PubChem CID143493745
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Nametert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne
SMILESC#CCC=C.C/C=C\Cn1c(N(C)C)nc(NC(=O)c2cccnc2Oc2ccccc2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N5O4.C5H6/c1-7-8-17-31-20(24(33)35-26(2,3)4)21(29-25(31)30(5)6)28-22(32)19-15-12-16-27-23(19)34-18-13-10-9-11-14-18;1-3-5-4-2/h7-16H,17H2,1-6H3,(H,28,32);1,4H,2,5H2/b8-7-;
InChIKeyZBLQOBHDERHPPW-CFYXSCKTSA-N
XLogP6.12
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne?
The IUPAC name of tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne (CID 143493745) is tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne.
What is the SMILES notation for tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne?
The canonical SMILES for tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne is C#CCC=C.C/C=C\Cn1c(N(C)C)nc(NC(=O)c2cccnc2Oc2ccccc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne?
The InChIKey is ZBLQOBHDERHPPW-CFYXSCKTSA-N. The full InChI is InChI=1S/C26H31N5O4.C5H6/c1-7-8-17-31-20(24(33)35-26(2,3)4)21(29-25(31)30(5)6)28-22(32)19-15-12-16-27-23(19)34-18-13-10-9-11-14-18;1-3-5-4-2/h7-16H,17H2,1-6H3,(H,28,32);1,4H,2,5H2/b8-7-;.
What are the key properties of tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne?
tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne has a molecular weight of 543.67 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-but-2-enyl]-2-(dimethylamino)-5-[(2-phenoxypyridine-3-carbonyl)amino]imidazole-4-carboxylate;pent-1-en-4-yne is sourced from PubChem (CID 143493745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).